FBHFˆfÿ' No help text available. 's ÉÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍ» º RETRIEVE (Version 2.0) ºÛ ÈÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍ¼Û ßßßßßßßßßßßßßßßßßßßßßßßßßß 4 Welcome to the database retrieval system RETRIEVE. æ The Menuÿbar is accessed with the hotkey . The menus are can also be accessed with Alt-Z, whereby Z stands for the high-lighted letter of the menu item ('shortcut key'); for example, the menu "File" is displayed with Alt-F. Exit this screen with . Cross-references: . Helpÿforÿusingÿtheÿhelpÿsystem HelpÿIndex ÒÐÁÑâ '0 Dialogue box 'Entry' Ü ßßßßßßßßßßßßßßßßßßßßß § This dialogue box is accessed by means of the menu item 'Entry' of the Displayÿmenu. Here, you see an ICSD entry. The scope is established with the button 'Options'. Ï Four buttons are available to change between different entries. Thereby the order of the list is followed, insofar as the list was previously activated. Otherwise, the order of the current subset is valid. ÚÄÄÄÄÜ ÚÄÄÄÄÜ ÚÄÄÄÄÜ ÚÄÄÄÄÜ ³ << Û ³ < Û ³ > Û ³ >> Û ÀÜÜÜÜÛ ÀÜÜÜÜÛ ÀÜÜÜÜÛ ÀÜÜÜÜÛ ³ ³ ³ ÀÄÄ last entry ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄ next entry ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ previous entry ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ first entry Ÿ The data making up an entry are divided into categories. They are portrayed in the display area by means of keywords consisting of a maximum of four letters. Exit this dialogue with . ÐkÏyÿÍ '0 Dialogue box 'Table' Ü ßßßßßßßßßßßßßßßßßßßßß ä This dialogue box is accessed by means of the menu item 'Table' of the Displayÿmenu. Here you can see all entries of the current subset in a tabular form. The 'design' of this table can be controlled with the button 'Options'. t Single entries of the table are marked with or a mouse double click. The same procedure removes a mark. ***NOTE*** ò When using the menu item Display/Table, the list of the whole subset is ALWAYS built up anew. In case a list has already been build up before, it can immediately be displayed with the 'Table item' on the status line or with the hotkey . % ÚÄÄÄÄÄÄÄÜ ³ Entry Û ÀÜÜÜÜÜÜÜÛ ? This button opens a window which displays the focussed entry. + ÚÄÄÄÄÄÄÄÄÄÜ ³ Compare Û ÀÜÜÜÜÜÜÜÜÜÛ œ The button 'Compare' opens a dialogue box, where two entries can be compared under several aspects. However, the relevant entries have to be marked first. " ÚÄÄÄÄÄÄÜ ³ Take Û ÀÜÜÜÜÜÜÛ i This button takes all MARKED entries and builds up a new subset, which will replace the current subset. ( ÚÄÄÄÄÄÄÄÄÜ ³ Delete Û ÀÜÜÜÜÜÜÜÜÛ € This button removes the focussed entry from the table. However, the deleted entry will NOT be removed from the current subset. ÚÄÄÄÄÄÜ ³ All Û ÀÜÜÜÜÜÛ } With this button you can mark all entries of the table with one mouse click. Using this button again will remove all marks. % Use to exit from this window. ÑkÏy '? Input line 'Element Count' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßß y ÚÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ Element Count ³ _____ ³ - ³ _____ ³ ÀÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ b On the input lines, enter only one discrete value or an interval for the so-called 'ElementÿCount', i.e., the number of various elements within the chemical formula. This procedure is often used to exclude more complex compounds. RETRIEVE links the results of the search with the other descriptors within the dialogue box with the logical operator AND. 2 Cross-reference: Dialogueÿboxÿ'FindÿElements' Û d0'; Input line 'ANX Formula' Ü ßßßßßßßßßßßßßßßßßßßßßßßßß y ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ANX Formula ³ ___________________ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ µ On the input line, enter details about the desired ANX-formulaÿtype. RETRIEVE links the results of the search with the other descriptors ELE and ELC with the logical operator AND. 2 Cross-reference: Dialogueÿboxÿ'FindÿElements' Ùéd'F Input line 'Space Group Symbol' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß I This input line is a constituent of the dialogue box 'SearchÿSymmetry'. — ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Space Group Symbol ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ ¯ On this input line, enter the space group symbol (Hermann-Mauguin) in order to search for a particular space group. Be sure that your spelling agrees with the one stored in the database, and be aware that for some space groups, various settings exist (see manual). As a help, on the right next to the input line a Questÿbutton was installed, which enables you to display a list of all current space group symbols in the database. k~œb'F Input line 'Space Group Number' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß G These input lines are elements of the dialogue box 'SearchÿSymmetry'. e Space Group Number ÚÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ ³ _____ ³ - ³ _____ ³ ÀÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ ° In both of these lines, you can enter space group numbers corresponding to the definitions from the 'International Tables for X-Ray Crystallography'. You may search either for a single space group, whereby you enter it into the left line and leave the right line free, or you may search for a range of space groups, whereby you enter the smallest desired number in the left field and the largest desired number in the right field. k|'< Input line 'Crystal Class' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßß I This input line is a constituent of the dialogue box 'SearchÿSymmetry'. — ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Crystal Class ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ X On this input line, enter one of the crystal class symbols. You may use either the Hermann-Mauguin or the Schoenflies symbol. Be sure that your spelling agrees with the one stored in ICSD. Therefore, on the right next to the input line, a Questÿbutton was installed, which enables you to display a list of all current symbols in the database. kt '> Input line 'Pearson Symbol' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß I This input line is a constituent of the dialogue box 'SearchÿSymmetry'. — ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Pearson Symbol ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ : On this input line, enter a Pearson symbol consisting of ; 1. one letter for the crystal system (A, M, O, T, H or C) @ 2. one letter for the Bravais lattice (P, A, B, C, I, F, or R) 0 3. the total number of atoms in the unit cell. On the right next to the input line, a Questÿbutton was installed, which enables you to display a list of all current symbols in the database. kvž,'6 Input line 'Laue Class' Ü ßßßßßßßßßßßßßßßßßßßßßßßß I This input line is a constituent of the dialogue box 'SearchÿSymmetry'. — ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Laue Class Symbol ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ On this input line, enter a symbol for one of the 11 Laue classes. Be sure that the spelling agrees with the one stored in ICSD. Therefore, on the right next to the input line, a Questÿbutton was installed which enables you to display a list of all current symbols in the database. knŸË'C Input line 'Wyckoff Positions' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß I This input line is a constituent of the dialogue box 'SearchÿSymmetry'. p Wyckoff Positions ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ Ó On this input line, enter a sequence of Wyckoff positions. This so-called 'Wyckoff sequence' consists of a sequence of letters of all, fully or partially occupied, Wyckoff sites. The Wyckoff letters are ordered as given in the International Tables, i.e., in inverse alphabetical order. The number of times a particular Wyckoff site appears in the list of atom coordinates is indicated (only if >1) after the corresponding Wyckoff letter. Be sure that the spelling agrees with the one stored in ICSD. Therefore, on the right next to the input line, a Questÿbutton was installed which enables you to display a list of all current sequences in the database. It can only be activated AFTER specifying of a space group symbol! m ***NOTES***: 1. Be aware that the Wyckoff sequences stored in ICSD are based on NON-STANDARDIZED data sets! › 2. The Wyckoff sequence is always related to a space group symbol. In ICSD a lot of different space group settings can occur for each space group number! H 3. For more information, see Gmelin Handbook - TYPIX, Volume 1 (1993). k{ $'Input line 'Author' Ü ßßßßßßßßßßßßßßßßßßß P This input line is an element of the dialogue box 'SearchÿBibliographicÿData'. ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Author ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ U On the input line, enter the exact last (family) name of the author sought. It is irrelevant whether the letters are capitalized or not. However, be aware that blank spaces in the name must be filled with an equal sign '=' and that a prefix such as 'von' must be placed after the name. Only the first letters of the first names are stored. F A truncation of last names is allowed. If you enter one or several letters on the input line, the program searches for a name which best matches the name fragment you have entered. In this case, the program leads you to a listing of author names, which is also displayed when you use the Questÿbutton next to the input line. |a¡r', Input line 'CODEN' Ü ßßßßßßßßßßßßßßßßßßß N This input line is an element of the dialogue box SearchÿBibliographicÿData. ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ CODEN ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ 9 On the input line 'CODEN', enter the so-called journal CODEN, an internationally recognized symbol for a journal title, consisting of exactly six characters. The sixth character is a test character and is omitted in the database! However, it is always recommended to use the Questÿbutton next to the input line. |`¦', Input line 'Title' Ü ßßßßßßßßßßßßßßßßßßß P This input line is an element of the dialogue box 'SearchÿBibliographicÿData'. ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Title ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ Œ On the input line 'Title', enter the full journal title. However, it is always recommended to use the Questÿbutton next to the input line. |a¦c'0 Input line 'Year(s)' Ü ßßßßßßßßßßßßßßßßßßßßß S This input line is a constituent of the dialogue box 'SearchÿBibliographicÿData'. ÚÄÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄÄÄ¿ Year(s) ³ ______ ³ - ³ _____ ³ ÀÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÙ É On the input lines 'Year(s)', enter the year or a period of years. The Questÿbutton right next to the input line gives information about the years in question and about the number of entries in ICSD. |hªK'0 Input line 'Mineral' Ü ßßßßßßßßßßßßßßßßßßßßß J This input line is an element of the dialogue box 'SearchÿMineralÿName'. ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Mineral ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ 6 On the input line 'Mineral', enter the mineral name. M A truncation of mineral names is allowed. If you enter one or several letters in the input line, the program will search for a name which best matches the name fragment you have entered. In this case, the program leads you to a listing of mineral names, which is also displayed when you use the Questÿbutton next to the input line. }e«X'8 Input line 'Cell Volume' Ü ßßßßßßßßßßßßßßßßßßßßßßßßß J This input line is an element of the dialogue box 'SearchÿCrystalÿData'. ÚÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ Cell Volume ³ _____ ³ - ³ _____ ³ ÀÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ Ò The unit cell volume is stored in units of ()**3. It is recommended to specify a volume range, since non-integer values are stored. You will get a list of the stored value ranges when using the Questÿbutton. ~m®Æ'< Input line 'Formula Units' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßß J This input line is an element of the dialogue box 'SearchÿCrystalÿData'. ÚÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ Formula Units ³ _____ ³ - ³ _____ ³ ÀÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ ¢ Enter a discrete number (or a range of numbers) for the formula units per unit cell ("Z"). You will get a list of the stored values when using the Questÿbutton. ~q¯š'0 Input line 'R-Value' Ü ßßßßßßßßßßßßßßßßßßßßß O This input line is an element of the dialogue box 'SearchÿResidualÿFactorÿR'. s ÚÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ R - Value ³ _____ ³ - ³ _____ ³ ÀÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ ˜ Enter a discrete number (or a range of numbers) for the residual factor R. You will get a list of the stored value ranges when using the Questÿbutton. ‚e}'d Input lines 'Recording Date' and 'Last Update' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß O These input lines are elements of the dialogue box 'SearchÿAcquisitionÿData'. 3 ÚÄÄÄÄÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄÄÄÄÄÄ¿ Recording Date ³ __________ ³ - ³ __________ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÄÄÙ ÚÄÄÄÄÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄÄÄÄÄÄ¿ Last Update ³ __________ ³ - ³ __________ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÄÄÙ „ This allows you to search for a specific date or a range of dates. The following guidelines must be followed when entering a date: U A date is to be entered in the form MM-DD-YYYY with MM=month, DD=day and YYYY=year. F You will get a list of the stored dates when using the Questÿbutton. „š±ø'6 Input line 'Test Codes' Ü ßßßßßßßßßßßßßßßßßßßßßßßß Q This input line is a constituent of the dialogue box 'SearchÿAcquisitionÿData'. Ž ÚÄÄÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄÄÄÄ¿ Test Codes ³ __ ³ - ³ __ ³ ÀÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÙ M Enter the test code or a range of codes to be sought as a two-digit number. G You will get a list of the stored values when using the Questÿbutton. „n²œ'| Input fields in the dialogue box 'Search Collection Codes' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß O These input fields are elements of the dialgue box 'SearchÿCollectionÿCodes'. U ÚÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄÄ¿ ³ ______ ³ - ³ ______ ³ ÀÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÙ Enter the Collection-Code(s). †²Ú,'F How you can use the help system Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß B Start the help system from the help menu or use certain hotkeys. ß ÚÄÄÄÄÄÄÄÄÄÄÜ Press hotkey at any time in order to obtain ³ F1 Û a help window for the currently active dialogue box ÀÜÜÜÜÜÜÜÜÜÜÛ or in order to obtain a help window for a current menu item. ˜ ÚÄÄÄÄÄÄÄÄÄÄÜ Press hotkey at any time in order ³ Shift-F1 Û to obtain a keyword list of available help texts ÀÜÜÜÜÜÜÜÜÜÜÛ HelpÿIndex. E The window of the context-sensitive help system appears as follows: · closure zoom box box ³ ³ V V ÉÍ[þ]ÍÍÍÍÍÍÍ Help ÍÍÍÍÍÍ[]Í» º º scroll barsÄÂÄÄÄ>± º ³ ± º help text ³ þ º ³ ± º ³ ± º V ± º ÈÍ±þ±±±±±±±±±±±±±±±±±±±±±ÄÙ <Äsize field N Closure box: Clicking on the closure box with the mouse removes the window. Zoom box: Clicking on the zoom box with the mouse enlarges the window to cover the whole screen; clicking it again reduces the window to the original size. i Size field: Clicking on the size field with the mouse allows you to pull the window to nearly any size. « To move the window place the mouse pointer on the window frame at the upper edge (left to the closure box), press the left mouse button, and move with the key depressed. P ÚÄÄÄÄÄ¿ Use in order to get to ³ Tab ³ the marked keywords. ÀÄÄÄÄÄÙ k ÚÄ[ð)Ä¿ If you work with a mouse, execute ³Mouse³ a double click on the keyword of interest. ÀÄÄÄÄÄÙ Ñô ' Help index Ü ßßßßßßßßßßß ¥ This feature enables you to find keywords for which help texts are available. Select the desired keyword with and or double clicking with the mouse. $ A Actionÿbutton Applications f C Calculation,ÿDistancesÿorÿAngles Commandÿline Compare Configuration CRYSTALÿVISUALIZER ¼ D Deltaÿvalue DescriptorÿANX DescriptorÿCOL DescriptorÿELC DescriptorÿPRS DescriptorÿCLAS DescriptorÿDATE DescriptorÿSYST DescriptorÿREM DescriptorÿTEST Dosÿshell @ E Elementÿorder Entry,ÿDisplay Entry,ÿOptions Export - F File,ÿOpen File,ÿPrint File,ÿSave H Historyÿbutton Hotkeys L LAZYÿPULVERIX P Printÿmanager Q Questÿfunktion v S SearchÿMenu Scrollÿbar Subset Subset,ÿconnect Subset,ÿshowÿentry Subset,ÿshowÿtable STRUCTUREÿTIDY ' T Table,ÿDisplay Table,ÿOptions 'ØÉ ÔÙÕí Îä¿) Õ9âSÙaÚrÛƒÜ”Ý¥Þ·ßÉàÛáì¹þ Â õÿ0½A¼O ¾\»j Õ|Ö×œ û± ÔÆÄÜ×ê Ó÷õö'Ö<öRc'@ Help for using the menu bar Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß ^ The menu bar is at the upper margin of the screen. It contains the following six main menus: á Fileÿÿÿÿ - file operations, program end Searchÿÿ - searching for data Displayÿ - viewing results Calcÿÿÿÿ - calculations of distances and angles Appsÿÿÿÿ - starting of external programs Helpÿÿÿÿ - help functions ¸¢ÄÌÏìÒ Ô;Øf' ÜÜÜÜÜÜ Subset ßßßßßß ¤ Subsets may be selected (Search), saved in a file (Save), or combined with other subsets. The number of entries in the current subset is shown on the status line. Ä3»M'c ÜÜÜÜÜÜÜÜÜÜÜÜÜ ÚÄÄÄ¿ Quest buttons ³ ? ³Û ßßßßßßßßßßßßß ÀÄÄÄÙÛ ßßß ƒQuest buttons are widely used in dialogues for selecting data. They always have a question mark as their label and are related to the descriptor, near which they are placed. A dialogue box with a list is always displayed, containing the distribution of the appropriate descriptors in the database. Usually, descriptor values can be taken from this list and transferred to an input line. 'Z ÜÜÜÜÜÜÜÜÜÜÜÜÜÜ úúúÄÄÂÄÄÄ¿ History button ³ ³ ßßßßßßßßßßßßßß úúúÄÄÁÄÄÄÙ â 'History buttons' are input record lists widely found in dialogue boxes as green fields with an arrow pointing downward. In order to retrieve an entry, first focus on the input line and then press the key or click on the 'History button' with the mouse. Thereupon a small window appears with a list of your last inputs. Run through the list and pick up an entry with or a double click with the mouse. Alternatively, you can interrupt the process with . ' ÜÜÜÜÜÜÜ Hotkeys ßßßßßßß t A series of key combinations allows rapid access to certain functions of this program without going through menus: F1 - help Shift-F1 - help index F2 - save subset F3 - open file F7 - representation in tabular form F8 - representation in mask form F10 - menu Alt-V - starting CRYSTAL VISUALIZER Alt-X - program exit '$ ÜÜÜÜÜÜÜÜÜÜ Scroll bar ßßßßßßßßßß ¬ Scroll bars are often found at the margins of dialogue boxes. They are used exclusively with the mouse and enables you to conveniently move the portrayed section of text. A Í» scroll bar ÄÂÄÄÄ>± ³ ± ³ þ <Ä marker ³ ± ÚÄ marker ³ ± V V ± º ÈÍ±þ±±±±±±±±±±±±±±±±±±±±±ÄÙ > Clicking on the small arrow symbol at each end, moves the section up, down, left, or right by one line or column, respectively. If you hold the mouse button depressed on the symbol, the action is repeated automatically (after a short pause) until you release the mouse button or until the end of the text is reached. A The marker within the scroll bar shows the relative position of the current section within the entire text. Should no marker be visible, the entire text fits within the window and a scroll function would be unnecessary. If you execute a click between the marker and the arrow symbol, the portrayed section is moved a full page at a time. However, you can also seize the marker with the mouse (place the mouse pointer on the marker, press the left mouse button and hold) and drag it to a desired position (move mouse pointer with depressed mouse button to a desired position). '0 ÜÜÜÜÜÜÜÜÜÜÜÜÜÜ Action Buttons ßßßßßßßßßßßßßß | Action buttons serve in dialogues to trigger all possible functions. They are always portrayed in green and with a shadow. î In order to activate a button with the mouse, move the mouse pointer over the button and press the left mouse button. As soon as the mouse button is released, the function is triggered, provided the mouse pointer is still on the button. k To trigger a button with the keyboard, press until the label of the button turns to white. The button is now 'focused'. Now, you can trigger the function with or . If the label of the button contains an emphasized letter, you may trigger the function directly with the key combination , where Z stands for the appropriate letter. '' ÜÜÜÜÜÜÜÜÜÜÜ ANX formula ßßßßßßßßßßß Q The ANX formula may be selected with the command 'SearchÿChemicalÿComposition'. + In the ANX formula, elements with a positive oxidation state are symbolized by the first letters of the alphabet (A-M), elements with a negative oxidation state are symbolized by the last letters of the alphabet (S-Z) and, elements with an oxidation state of 0 are symbolized by the letters (N-R). q **NOTES**: - The letters are sorted within the groups according to increasing(!) index (e.g. AB2X4, not A2BX4). x - Structures that contain more than four positive, three negative, or three neutral types of atoms are not considered. G - The ANX formula is only calculated for fully determined structures. # For more information, see manual! Å['3 ÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜ Collection Code ßßßßßßßßßßßßßßß Each database element is assigned a so-called 'Collection Code' at the time it is placed in the database. This code consists of up to six numeric characters and remains unchanged even in later versions of the database. It can be selected with the command 'SearchÿAcquisitionÿData'. Ì5'- ÜÜÜÜÜÜÜÜÜÜÜÜÜ Element Count ßßßßßßßßßßßßß í The 'Element Count' gives the number of different chemical elements within a structure. Stoichiometry, oxidation state, and bonding are not considered. The 'Element Count' can be selected with the command 'SearchÿChemicalÿComposition'. Åý'0 ÜÜÜÜÜÜÜÜÜÜÜÜÜÜ Pearson Symbol ßßßßßßßßßßßßßß The Pearson symbol consists of a letter for the crystal system (A, M, O, T, H or C), a letter for the Bravais lattice (P, A, B, C, F, I or R), and the total number of atoms in the unit cell. The Pearson Symbol can be selected with the command 'SearchÿSymmetry'. **Example**: G mC24 - monoclinic, C-centered unit cell with 24 atoms. Æ&'- ÜÜÜÜÜÜÜÜÜÜÜÜÜ Crystal class ßßßßßßßßßßßßß C The crystal class is selected with the command 'SearchÿSymmetry'. o The program includes the 32 crystal classes, each addressable via the Hermann-Mauguin or Schoenflies symbols: 1 No. H.-M. Schoenflies No. H.-M. Schoenflies ÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍ ÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍ 1 1 C1 17 -3 C3i 2 -1 Ci 18 32 D3 3 2 C2 19 3m C3v 4 m C3 20 -3m D3d 5 2/m C2h 21 6 C6 6 222 D2 22 -6 C3h 7 mm2 C2v 23 6/m C6h 8 mmm D2h 24 622 D6 9 4 C4 25 6mm C6v 10 -4 S4 26 -6m2 D3h 11 4/m C4h 27 6/mmm D6h 12 422 D4 28 23 T 13 4mm C4v 29 m3 Th 14 -42m D2d 30 432 O 15 4/mmm D4h 31 -43m Td 16 3 C3 32 m3m Oh Æ_'] ÜÜÜÜÜÜÜÜÜÜÜÜÜÜ ÜÜÜÜÜÜÜÜÜÜÜ Recording Date Last Update ßßßßßßßßßßßßßß ßßßßßßßßßßß Ã The database stores the exact date of entry and, if necessary, the date of the last correction of all crystal structures. These dates can be selected with the command 'SearchÿAcquisitionÿData'. Ì' ÜÜÜÜÜÜ System ßßßßßß q RETRIEVE includes seven crystal systems. The crystal system can be selected with the command 'SearchÿSymmetry'. Æx'& ÜÜÜÜÜÜ Remark ßßßßßß : The program recognizes the following standard 'remarks': % ABC Absolute configuration given , AHT Anharmonic temperature factors given a CGD The structure contains atom groups whose centre of gravity has only been determined W COA Published data have been corrected through correspondence with the author @ COR This publication corrects errors in an earlier one ª DEFS 'Defect structure'. At least one site occupation is less than one AND the total number of this kind of atoms in the unit cell is not an integer. 5 DEN Accurate electron density was also determined ^ DIS Disordered structure that cannot adequately be described by numerical parameters ý DISS Disordered structure; at least one site is not fully occupied ("SOF"<1), but the structure has not been characterized by the remarks 'DEFS' or 'MIXC' (e.g. statistical distribution of atoms and stoichiometric composition) % EDP Electron diffraction (powder) - EDS Electron diffraction (single crystal) % EMP Electron microscopy on powder . MAG Magnetic structure was also determined " MINR Compound with mineral name ` MIXC Mixed crystal - "solid solution". Different kinds of atoms occupy identical sites. MOD Modulated structure $ NDP Neutron diffraction (powder) , NDS Neutron diffraction (single crystal) - NMR Additional data from NMR spectroscopy 0 NPRM Entry does not contain atomic parameters ODS Order-disorder structure 9 POL Polytype structure (including indication of type) PRC Preliminary publication o PRE Pressure at which the structure was determined (in MPa or units as given, if not normal pressure) E REF New refinement based on previously measured intensities # RVP Rietveld profile refinement - SFP Structure determined from projections % SNP Synchroton radiation (powder) - SNS Synchroton radiation (single crystal) Q SYMR Non-standard space group setting. Symmetry given using SYM category a TEM Temperature in Kelvin at which the determination was made (if not room temperature) + THE Theoretically calculated structures 4 TWI Structure determination on a twinned crystal " XDP X-ray diffraction (powder) E These 'remarks' can be selected with the command 'SearchÿRemarks'. d You will get a list of the stored remarks and their frequency in ICSD when using the Questÿbutton. Ëú¬a ' ÜÜÜÜ Test ßßßß Each entry placed into the database is tested for correctness and consistency and, if necessary, a test code ("flag") is raised, which can be sought as a two-digit number. ) The following test codes are available: Flag Comment ƒ 21 Difference between the formula calculated from the PARM record and the FORM record is tolerable. K 22 Deviation of the charge sum from zero is tolerable. : 23 Calculated density is unusual, but tolerable. + 51 No R value given in the paper. 52 At least one temperature factor is implausible or meaningless, but agrees with the value given in the paper. P 53 At least one temperature factor missing is in the paper. 54 A site occupation is implausible or meaningless, but agrees with the value given in the paper. T 55 The lattice parameters are unusual but agree with the paper. ‹ 56 The paper reports the temperature factors in a non-standard way, and they are not included in the entry. ì 70 The paper reports the atomic coordinates in a complex manner (e.g., for an O-D structure, polytypes, modulated structures or shear structures). They are not included in the entry. ^ 71 Coordinates, or space group or lattice parameters were not determined. 7 72 Coordinates determined, but not published. T 73 Coordinates not determined, but the structure type is given. Z 74 Coordinates are those given in the paper, but are obviously wrong. ‡ 75 The coordinates given in the paper contain an error. The values in the database have been corrected. Í 76 The coordinates are those given in the paper, but the atomic distances do not agree with those calculated during testing. The coordinates are probably correct. $ 78 Entry not yet complete. ' ' ÜÜÜÜÜÜÜÜÜÜÜ Delta-Value ßßßßßßßßßßß U In order to be able to compare two data sets, the so-called ë value was introduced: 1 (ë(1)M(1)+ ë(2)M(2) + ... + ë(n)M(n)) 8ë = ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ ) (M(1) + M(2) + ... + M(n)) A ë(1), ë(2) ... ë(n) = minimum value of û(ëxý+ëyý+ëzý) for n atoms in the asymmetric units of the compared data sets (ëxý,ëyý,ëzý: differences between the coordinates) M(1), M(2)... M(n) = multiplicities for n atoms in the asymmetric unit $ It defines the average "distance" of corresponding atoms in two structures. Each atom of the asymmetric unit of structure A is compared with an atom of the asymmetric unit of structure B. For each corresponding atom pair a minimum value of û(ëxý+ëyý+ëzý) is calculated. Each of these values is multiplied by the multiplicity of the corresponding atom site. The resulting values of û(ëxý+ëyý+ëzý) are summed up and divided by the sum of the multiplicities. Thereby an average is calculated, which is weighted by the multiplicities. The weighted average is the final ë value displayed in the "ë monitor" of the dialogue window. If ë is small, the compared structures are similar. Experience has shown, that a ë value of 0.05 or smaller suggests isotypism. If ë is zero, the atom parameters are identical. ***NOTES:*** W 1. Symmetry-equivalent atoms in neighbouring unit cells are also taken into account. : 2. The dimensions of both unit cells are not considered. ''T ÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜ List of descriptor symbols ßßßßßßßßßßßßßßßßßßßßßßßßßß ELE - element symbol, element group symbol Element symbols can be combined either with oxidation states or stoichiometric coefficients: ELE=Fe+2 ELE=Fe2 TO 3 Element groups may be coded with groupÿidentifiers ELC - element count ANX - formulaÿtype ø SYST - crystal system TRI - triclinic MON - monoclinic ORT - orthorhombic TET - tetragonal HEX - hexagonal (including rhombohedral) CUB - cubic SYPR - symmetry property í CEN - space group with an inversion centre NCEN - space group without an inversion centre POL - space group with a polar axis NPOL - space group without a polar axis , HMS - Hermann-Mauguin space group symbol SGR - Space group number P CLAS - Crystalÿclassÿsymbol (Hermann-Mauguin or Schoenfliess symbols) LAUE - Laue class symbol PRS - Pearsonÿsymbol AUT - Authors name CODN - Journal CODEN JRNL - Journal title YEAR - Year of publication MINR - Mineral name VOL - Volume of unit cell 3 Z - Number of formula units per unit cell "Z" k D - Minimum interatomic distance format: Atom1-Atom2-Range example: D=Sn-S-1.2 TO 1.6 REM - Standardizedÿremarks 6 RCV - Dateÿofÿrecording format: MM-DD-YYYY 8 UPD - Dateÿofÿlastÿupdate format: MM-DD-YYYY TEST - Test codes COL - Collectionÿcode 9 *** Note: The symbols ELE and COL may be omitted. å`Ù’ÝðÜ[à¥ÞÃÞùÚE'’ The following symbols are used in the same way as element symbols. They cannot be combined with oxidation states or stoichiometric coefficients. Ï *** Main groups in the periodic table LIG (Lithium group) BEG (Beryllium group) BG (Boron group) CG (Carbon group) NG (Nitrogen group) OG (Oxygen group) FG (Fluorine group) HEG (Helium group) Õ *** Transition groups in the periodic table SCG (Scandium group) TIG (Titanium group) VG (Vanadium group) CRG (Chromium group) MNG (Manganese group) FEG (Iron group) CUG (Copper group) ZNG (Zinc group) ¢ *** Periods in the periodic table 1PE (1st period) 2PE (2nd period) 3PE (3rd period) 4PE (4th period) 5PE (5th period) 6PE (6th period) 7PE (7th period) ý *** Special groups ALK (Alkali metals) ALE (Alkaline earths) CHA (Chalkogens) HAL (Halogens) RGA (Inert gases) LAN (Lanthanides) ACT (Actinides) TRU (Transuranics) PTM (Platinum group) TRM (Transition metals) MET (Metals) NOM (Non-metals) . Cross reference: Listÿofÿdescriptorÿsymbols äé' Confirmation ÍÍÍÍÍÍÍÍÍÍÍÍ y If you want to terminate the current process, confirm with the 'Yes' button, otherwise use the 'No' button to continue. ' Warning ÍÍÍÍÍÍÍ V There are too many files in the current directory. The display will not be complete. ' Error ÍÍÍÍÍ - The drive/directory entered does not exist. ' Error ÍÍÍÍÍ 8 The filename is not valid. Please, check the spelling. ' Warning ÍÍÍÍÍÍÍ A file with this name does already exist. If you want to overwrite it, please confirm with the 'Yes' button. Use the 'No' button to enter another filename. ' Error ÍÍÍÍÍ Ž The file cannot be created. Either a write-protected file with the same name does already exist or there is not enough disc space available. ' Confirmation ÍÍÍÍÍÍÍÍÍÍÍÍ í A file with this name does already exist. If you want to append the data to this file, please confirm with 'Yes' button. Use 'No' button if you want to overwrite the file. You can also terminate with 'Cancel' to enter another filename. ' Information ÍÍÍÍÍÍÍÍÍÍÍ ? Printing has been interrupted. Press 'OK' button to continue. ' Error ÍÍÍÍÍ ~ You have to mark at least one entry to use this function. Mark one or more entries using or a double mouse-click. ' Confirmation ÍÍÍÍÍÍÍÍÍÍÍÍ k All MARKED entries will be taken to build up a new subset. Confirm with 'Yes' button or cancel with 'No'. ' Error ÍÍÍÍÍ \ The given crystal class symbol is invalid. Select a valid symbol using the 'Quest'-button. ' Error ÍÍÍÍÍ Y The given Laue class symbol is invalid. Select a valid symbol using the 'Quest'-button. ' Error ÍÍÍÍÍ Z The given space group symbol is invalid. Select a valid symbol using the 'Quest'-button. ' Error ÍÍÍÍÍ V The given Pearson symbol is invalid. Select a valid symbol using the 'Quest'-button. ' Error ÍÍÍÍÍ Z The given Wyckoff positions are invalid. Select a valid symbol using the 'Quest'-button. ' Error ÍÍÍÍÍ S The given ANX formula is invalid. Select a valid symbol using the 'Quest'-button. ' Error ÍÍÍÍÍ 3 Space group numbers lie within numbers 1 and 230. ' Error ÍÍÍÍÍ Wyckoff positions can only be shown for single space groups. Select a space group symbol first and afterwards use the 'Quest' button again. ' Information ÍÍÍÍÍÍÍÍÍÍÍ ? The journal title list does not contain such a text fragment. ' Error ÍÍÍÍÍ i You have to select an entry before using this function. Use 'Table' or 'Entry' from the 'Display' menu. ' Confirmation ÍÍÍÍÍÍÍÍÍÍÍÍ & Please confirm to exit this program. ' Confirmation ÍÍÍÍÍÍÍÍÍÍÍÍ a You see the search result. Should the previous subset be restored ('Yes') or discarded ('No') ? ' Confirmation ÍÍÍÍÍÍÍÍÍÍÍÍ ; Data have been changed. Use 'Yes' button to save changes. ' Error ÍÍÍÍÍ + Printer is out of paper. Retry or Cancel. ' Error ÍÍÍÍÍ ( Cannot access printer. Is it on-line ? ' Error ÍÍÍÍÍ - Printer I/O error. Please check connection. ' Error ÍÍÍÍÍ K You have to specify the relevant atom symbols BEFORE using this function. ' Error ÍÍÍÍÍ U The entry contains no space group symbol. Therefore no standardization is possible. ' Error ÍÍÍÍÍ b The entry contains no information about the unit cell. Therefore no standardization is possible. ' Error ÍÍÍÍÍ f The entry contains no information about atomic parameters. Therefore no standardization is possible. ' Error ÍÍÍÍÍ Š The standardization program STRUCTURE TIDY does not recognize the given space group symbol. Therefore a standardization is not possible. ' Error ÍÍÍÍÍ The entry contains more than 100 refined atomic positions. This exceeds STRUCTURE TIDY's capacity. Therefore standardization is not possible. ' Error ÍÍÍÍÍ a The entry does not contain defined atomic positions. Therefore standardization is not possible. ' Error ÍÍÍÍÍ ” The entry contains more than eight different chemical elements. This exceeds STRUCTURE TIDY's capacity. Therefore standardization is not possible. ' Error ÍÍÍÍÍ 2 The entry does not contain a space group symbol. ' Error ÍÍÍÍÍ 2 The entry does not contain unit cell parameters. ' Error ÍÍÍÍÍ . The entry does not contain atomic positions. ' Error ÍÍÍÍÍ @ LAZY PULVERIX does not recognize the given space group symbol. ' Error ÍÍÍÍÍ c The entry contains more than 100 refined atomic positions. This exceeds LAZY PULVERIX's capacity. ' Error ÍÍÍÍÍ . The entry does not contain atomic positions. ' Error ÍÍÍÍÍ l The entry contains more than eight different chemical elements. The capacity of LAZY PULVERIX is exceeded. ' Warning ÍÍÍÍÍÍÍ 4 The configuration file RETRIEVE.CFG was not found. ' Warning ÍÍÍÍÍÍÍ ˆ A Delta matrix can be calculated with a maximum of 28 entries. If you mark more entries, only the first 28 will be taken into account. ' Error ÍÍÍÍÍ J Entry does not contain a space group symbol. Comparison is not possible. ' Error ÍÍÍÍÍ J Entry does not contain unit cell parameters. Comparison is not possible. ' Error ÍÍÍÍÍ G Entry does not contain atomic parameters. Comparison is not possible. ' Warning ÍÍÍÍÍÍÍ f Wyckoff positions of the entries are different. Be aware that you compare non-isopointal structures. '# File menu Ü (Alt-F) ßßßßßßßßßß T The file menu serves to execute file operations, to configure or exit the program. V Save - Save single entries or a subset into a file Open - Load single entries or a subset Export - Prepare entries for use in other programs Print - Print the whole subset in ICSD 'mask format' Configuration - Configuration program DOSÿshell - Operating system Exit - Program exit »{¼¹½ë¾'¿f ¹Ž º±'$ File³Dos Shell Ü ßßßßßßßßßßßßßßß ö The menu item 'Dos Shell' of the fileÿmenu interrupts RETRIEVE and switches to the operating system level. From there, DOS commands can be executed. However, be aware that RETRIEVE is still loaded in memory. This has two important consequences: { 1) For DOS commands, only part of the entire memory is available. 2) Memory-resident programs should not be loaded. 1 Return to RETRIEVE with the DOS command `Exit'. ¸G '# File³Exit Ü (Alt-X) ßßßßßßßßßß ‹ The menu item 'Exit' of the file menu terminates the program. This function can also be directly executed by the key combination 'Alt-X'. '! File³Save Ü (F2) ßßßßßßßßßß ¨ The menu item 'Save' of the file menu saves the current subset inot a file. This file can be loaded into memory by means of the menu item 'Open' of the 'subset' menu. - Cross-reference: Dialogueÿboxÿ'SaveÿSubset' ¼ÝÜ' File³Open Ü ßßßßßßßßßß s The menu item 'Open' of the file menu loads a subset stored in a file with the menu item 'Save' of the file menu. + Cross-reference: Dialogueÿboxÿ'OpenÿFile' »uÝ ' File³Export Ü ßßßßßßßßßßßß • The menu item 'Export' of the file menu writes all entries of the current subset in one of the following data formats: CRYSTIN, COLEDIT, CVIS, CIF. ' File³Print Ü ßßßßßßßßßßß l The menu item 'Print' of the file menu prints all entries of the current subset in the ICSD 'mask format'. ', Configuration menu Ü ßßßßßßßßßßßßßßßßßßß @ This submenu provides the tools for configurating the program: Å Directories - Define program file names/paths Hardware - Configuration of mouse and video Elementÿorder - Ranking of the chemical elements Apps - Install external programs ÀpÁ¢ÂÕ Ã'D File³Configuration³Directories Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß V The menu item 'Directories' of the file menu allows editing of file names and paths. 0 Cross-reference: Dialogueÿboxÿ'RETRIEVEÿSetup' '> File³Configuration³Hardware Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß n The menu item 'Hardware' of the 'Configuration' menu allows you to change the mouse settings and video mode. 'H File³Configuration³Element order Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß º The function 'Element order' allows you to control the sorting order of the chemical elements. This effects only the empirical formula of the entry (second row of the data field FORM). '6 File³Configuration³Apps Ü ßßßßßßßßßßßßßßßßßßßßßßßß ‡ This function opens a dialogue box, where you can define your own applications. These programs can be controlled via the 'Apps'ÿmenu. Ô±'' Search menu Ü (Alt-S) ßßßßßßßßßßßß ’ This menu offers all search possibilities. The search fields ('descriptors') are collected in groups and available via the following menu items: E ChemicalÿComposition - e.g. elements, oxidation state, stoichiometric index SymmetryÿInformation - e.g. space group, Pearson symbol, Wyckoff positions BibliographicÿData - author, journal, year of publication MineralÿName - mineral name CrystalÿData - e.g. minimum distances, coordination numbers RÿValue - residual factor R StandardÿRemarks - standardized remarks AcquisitionÿData - e.g. collection codes, recording date/last update FreeÿTextÿSearch - search for text fragments CommandÿLine - all categories Å½ÆÇXÈ–É¼ÊË-Ì[Í¦ÎÙ'> Search³Chemical Composition Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß … The menu item 'Chemical Composition' of the search menu allows searching for chemical elements, 'ElementÿCount', and 'ANXÿformula'. = Cross-reference: Dialogueÿboxÿ'SearchÿChemicalÿComposition' Û¡ Ù¶dÖ*'> Search³Symmetry Information Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß The menu item 'Symmetry Information' of the search menu allows you to search for crystalÿsystems, crystalÿclasses, Laue classes, space group symbols, space group numbers, Bravais types, Pearsonÿsymbols and Wyckoffÿpositions. These descriptors can also be linked. = Cross-reference: Dialogueÿboxÿ'SearchÿSymmetryÿInformation' ß‘Ý¢ÜúïkY*': Search³Bibliographic Data Ü ßßßßßßßßßßßßßßßßßßßßßßßßßß Ž The menu item 'Bibliographic Data' of the search menu allows you to search for author(s), CODEN, the journal title, and year of publication. ; Cross-reference: Dialogueÿboxÿ'SearchÿBibliographicÿData' |Û('. Search³Mineral Name Ü ßßßßßßßßßßßßßßßßßßßß T The menu item 'Mineral Name' of the search menu allows a search for mineral names. 5 Cross-reference: Dialogueÿboxÿ'SearchÿMineralÿName' }•"'. Search³Crystal Data Ü ßßßßßßßßßßßßßßßßßßßß ñ The menu item 'Crystal Data' of the search menu allows a search for the unit cell volume, the number of formula units per unit cell ("Z"), the minimum interatomic distances, and the coordination number within a user-defined distance range. 5 Cross-reference: Dialogueÿboxÿ'SearchÿCrystalÿData' ~2"'$ Search³R-Value Ü ßßßßßßßßßßßßßßß W The menu item 'R Value' of the search menu allows a search for the residual factor R. 1 Cross-reference: Dialogueÿboxÿ'SearchÿR-Values' ‚Ž'6 Search³Standard Remarks Ü ßßßßßßßßßßßßßßßßßßßßßßßß Ã The menu item 'Standard Remarks' of the search menu offers a search for entries, where particular standardized 'Remarks' (about structure characteristics or method of determination) were added. 9 Cross-reference: Dialogueÿboxÿ'SearchÿStandardÿRemarks' à¨ƒ&'6 Search³Acquisition Data Ü ßßßßßßßßßßßßßßßßßßßßßßßß ï The menu item 'Acquisition Data' of the search menu offers searches for data which were attached to the entries during registration in the database, such as the Collection Code, date of recording/correction, and the so-called test codes. 9 Cross-reference: Dialogueÿboxÿ'SearchÿAcquisitionÿData' „8&'6 Search³Free Text Search Ü ßßßßßßßßßßßßßßßßßßßßßßßß â The menu item 'Free Text Search' of the search menu allows you to search through the last-selected subset for text fragments in the chemical name, chemical formula, mineral name, title of publication, and 'Standard remarks'. - Cross-reference: Dialogueÿboxÿ'SearchÿText' Š+'. Search³Command Line Ü ßßßßßßßßßßßßßßßßßßßß I On this input line searches can be executed for all search fields (descriptors). They can be combined with boolean logic operators (AND, OR, and NOT). This option was installed to simplify more complicated search inquiries, like searches for compounds with a variable composition. For example, creating a search expression like 1 (Cu or Fe or Ni) AND (S OR Se) AND O @is much easier than using the menu item 'Chemical Composition'. ( Cross-reference: Dialogueÿboxÿ'Search' ™û') Display menu Ü (Alt-D) ßßßßßßßßßßßßß I This menu provides functions for displaying the results of your search: l Table - Display of complete subsets in 'tabular form' Entry - Display of single entries in 'mask form' ÑvÐ®'" Display³Entry Ü ßßßßßßßßßßßßßß n The menu item 'Entry' of the Displayÿmenu displays individual entries of the selected subset in 'mask form'. ' Cross-reference: Dialogueÿboxÿ'Entry' ÏAõ£'" Display³Table Ü ßßßßßßßßßßßßßß › The menu item 'Table' of the Displayÿmenu allows you to get an overview of the selected subset. The entries are displayed in a particular 'tabular form'. ' Cross-reference: Dialogueÿboxÿ'Table' ÏAöÐ'# Calc menu Ü (Alt-C) ßßßßßßßßßß : This menu executes calculations of Distances and angles. ÓH '2 Calc³Distances/Angles Ü ßßßßßßßßßßßßßßßßßßßßßß K This menu item executes calculations of interatomic distances and angles. ' Cross-reference: Dialogueÿboxÿ'Table' Õ'# Apps menu Ü (Alt-A) ßßßßßßßßßß \ External applications may be controlled from here. The following interfaces are installed: Š Graphics program CRYSTALÿVISUALIZER Standardization program STRUCTUREÿTIDY Intensity calculations of powder patterns LAZYÿPULVERIX Õ”ÖÁ×ü '6 Apps³Crystal Visualizer Ü ßßßßßßßßßßßßßßßßßßßßßßßß ã The menu item 'Visualizer' of the 'Apps'ÿmenu switches to the graphics program 'CRYSTAL VISUALIZER'. Upon selection, a focussed entry, several marked entries, all entries of the current subset, or no entry can be transferred. ÔZ'. Apps³Structure Tidy Ü ßßßßßßßßßßßßßßßßßßßß { The menu item 'Structure Tidy' of the 'Apps'ÿmenu calls up an interface for the standardization program 'STRUCTURE TIDY'. ÔV', Apps³Lazy Pulverix Ü ßßßßßßßßßßßßßßßßßßß £ The menu item 'Lazy Pulverix' of the 'Apps'ÿmenu calls up an interface for the program 'LAZY PULVERIX', which executes intensity calculations of powder patterns. ÔS'# Help menu Ü (Alt-H) ßßßßßßßßßß / This menu contains several support functions: p About... - about this program HelpÿonÿHelp - how to use the help system HelpÿIndex - help keywords ÙVÚzÛ¦ ' Help³About Ü ßßßßßßßßßßß I Information about the version number and the author are displayed here. '* Help³Help on Help Ü ßßßßßßßßßßßßßßßßßß @ Information on how to use the help function is available here. '& Help³Help Index Ü ßßßßßßßßßßßßßßßß E This menu item leads to an alphabetically ordered list of keywords. '0 Dialogue box 'About' Ü ßßßßßßßßßßßßßßßßßßßßß “ It gives the name of the program, the name of the author of the program, the version number, and the date of the last corrections on the program. [ You can end these communications with , , or by clicking on 'OK'. 'Z Dialogue box 'Save Subset' or 'Open File' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß T This dialogue box is accessed with the menu item 'Save' or 'Open'of the file menu. q ÚÄ Name ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ x On the input line 'Name', enter the name of the file to be loaded or to be saved; using of wildcards (*.*) is allowed. ½ Ú Files ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ³ ³ FILENM01.SUB ³ FILENM09.SUB ³ ³ FILENM02.SUB ³ FILENM10.SUB ³ ³ FILENM03.SUB ³ FILENM11.SUB ³ ³ FILENM04.SUB ³ FILENM12.SUB ³ ³ FILENM05.SUB ³ .. ³ ³ FILENM06.SUB ³ \SUBSETS ³ ³ FILENM07.SUB ³ ³ ³ FILENM08.SUB ³ ³ ³ ±±±þ±±±±±±±±±±±±±±±±±±±±±± ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ t The file list contains the names of the current and the root directory as well as the names of the subdirectories. ¹ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ C:\RETRIEVE\*.SUB ³ ³ EXAMPLE.SUB 196 Jul 14,1990 12:00pm ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ Ž This file information contains the directory, the path, the file name, the size of the file, and the date and the time the file was created. U ÚÄÄÄÄÄÄÄÄÜ ÚÄÄÄÄÄÄÄÄÜ ³ Save Û or ³ Open Û ÀÜÜÜÜÜÜÜÜÛ ÀÜÜÜÜÜÜÜÜÛ The symbol 'Save' stores the subset under the given name (hotkey ). The symbol 'Open' loads the subset with the given name (hotkey ). % ÚÄÄÄÄÄÄÄÄÜ ³ Cancel Û ÀÜÜÜÜÜÜÜÜÛ a Cancel leaves everything as it was; the dialogue box is removed. serves the same purpose. A Ú Mode ÄÄÄÄÄÄ¿ ³ () Binary ³ ³ ( ) ASCII ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÙ The switch field 'Mode' selects the file format: binary or ASCII. Save and load processes in binary mode are clearly more rapid, especially with large subsets; however, the ASCII mode offers the advantage that this format can be read by newer versions of the program as well. »Ž¼˜'B Dialogue box 'Export Entries' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ª This dialogue box is accessed by means of the menu item 'ExportÿEntries' of the file menu. Selected database entries may be stored in one of the following file formats: m ÚÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) CRYSTIN ³ ³ ( ) COLEDIT ³ ³ ( ) CVIS ³ ³ ( ) CIF ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ½}àáâ,ã>'6 ÚÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) CRYSTIN ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ’This format is used by the retrieval system CRYSTIN. It is well designed to be used by external FORTRAN programs. See CRYSTIN-manual for details. 2 Cross reference: Dialogue box 'ExportÿEntries' ßë'6 ÚÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) COLEDIT ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ‘This format is used as an input for recording new database entries. It is a compact free-text format which can easily be edited by text editors. 2 Cross reference: Dialogue box 'ExportÿEntries' ßê'6 ÚÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) CVIS ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÙ IThis is a binary format used by the graphics program CRYSTAL VISUALIZER. 2 Cross reference: Dialogue box 'ExportÿEntries' ß¢'6 ÚÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) CIF ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÙ |'CIF' (=Crystal Information File) is a text format which is standardized and often used for crystallographic data exchange. 2 Cross reference: Dialogue box 'ExportÿEntries' ßÕ'D Dialogue box 'Compare Entries' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ž This dialogue box allows a comparison of two structures. However, it is always recommended to standardize the entries with the program STRUCTURE TIDY first! K In the upper part of the dialogue box, some general information is given: INFOÿ: Information about formula, name, etc. SGR : space group symbol and Wyckoff positions CELL : unit cell constants, axial ratios In the middle of the dialogue box, two lists are given which contain the parameters of the asymmetric units sorted according to descending Wyckoff symbols and ascending coordinate values. Atom sites which are occupied by different elements are mentioned only once. › In the lower part of the dialogue box, the so-called 'Delta-Monitor' is located. It shows ë, which determines the degree of similarity of two structures. G At the bottom of the dialogue box, a couple of buttons are installed: U 'Fit' - Fitting all atom sites 'Dif' - Differences of single atom sites 'Eqv' - Symmetry-equivalent coordinate triplets 'Prn' - Print manager 'Res' - Reset changes 'ÿÿ' - Exchange of entries 'ÿ=ÿ' - Fitting single atom sites 'ÿþÿ' - Unlock atom sites 'ÿÿ' - Downward movement of lines 'ÿÿ' - Upward movement of lines é1âÿ ï®ðÏñúò,óDô\õzöžøº÷ß' Info menu Ü ßßßßßßßßßß ‹ This menu is accessed with a mouse click on the field 'INFO'. Select one of the following data fields to be displayed on the 'INFO' line. â INFO ÚÁÄÄÄÄÁÄÄÄÄÄÄÄÄÜ ³ Formula Û Chemical formula ³ Name Û Chemical name ³ Mineral name Û Mineral name ³ Title Û Title of publication ³ ANX Û Formula type ÀÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ 3 Cross reference: Dialogueÿboxÿ'CompareÿEntries' äœ' ÚÄÄÄÄÄÜ ³ Fit Û ÀÜÜÜÜÜÛ É When using this button, the program optimizes the congruence of both coordinate lists. Therefore, all symmetry-equivalent positions in the right-hand entry are tested and, if applicable, substituted. Cross references: " Dialogueÿboxÿ'CompareÿEntries' ä' ÚÄÄÄÄÄÜ ³ Dif Û ÀÜÜÜÜÜÛ š This dialogue box displays the values of û(ëxý+ëyý+ëzý) for each atom site. It serves to find the largest deviations between coordinate triplets faster. Cross references: Z Dialogueÿboxÿ'CompareÿEntries' Dialogueÿboxÿ'CoordinateÿDifferences' Delta-Monitor äÑùò%â ' ÚÄÄÄÄÄÜ ³ Eqv Û ÀÜÜÜÜÜÛ À All symmetry-equivalent positions for the high-lighted atom of the right-hand entry are displayed. One of these positions can be selected and afterwards transferred into the coordinate list. Cross references: H Dialogueÿboxÿ'CompareÿEntries' Dialogueÿboxÿ'EquivalentÿPositions' ä÷ú#' ÚÄÄÄÄÄÜ ³ Prn Û ÀÜÜÜÜÜÛ h This button calls up the print manager, which allows you to print out the content of the dialogue box. Cross references: A Dialogueÿboxÿ'CompareÿEntries' Dialogueÿboxÿ'PrintÿManager' äŸûÀ' ÚÄÄÄÄÄÜ ³ Res Û ÀÜÜÜÜÜÛ 5 This button restores the original coordinate lists. Cross references: " Dialogueÿboxÿ'CompareÿEntries' äl' ÚÄÄÄÜ ³ Û ÀÜÜÜÛ I With this function the left-hand and right-hand entries can be exchanged (be aware that only the right one can be manipulated). It always restores the original coordinate lists. Therefore, if changes in the atom lists are to be stored, each atom site has to be locked with a double-click of the mouse (or using the ). X Cross reference: Dialogueÿboxÿ'CompareÿEntries' Cross reference: Actionÿbuttonÿ'þ' ävö¨' ÚÄÄÄÜ ³ = Û ÀÜÜÜÛ ® With this button the coordinates of the high-lighted atom are replaced by equivalent coordinates, which better match those of the corresponding atom of the left-hand entry. 3 Cross reference: Dialogueÿboxÿ'CompareÿEntries' äÛ' ÚÄÄÄÜ ³ þ Û ÀÜÜÜÛ ˆ With this button all atom sites which were previously locked can now be unlocked. After that, the lines can be moved or changed again. X Cross reference: Actionÿbuttonÿ'' Cross reference: Dialogueÿboxÿ'CompareÿEntries' ôµäÚ' ÚÄÄÄÜ ³ Û ÀÜÜÜÛ T This button allows an upward movement of the focussed line in the right-hand list. 3 Cross reference: Dialogueÿboxÿ'CompareÿEntries' ä' ÚÄÄÄÜ ³ Û ÀÜÜÜÛ U This button allows a downward movement of the focussed line in the right-hand list. 4 Cross reference: Dialogueÿboxÿ'CompareÿEntries' äƒ'R Dialogue box 'Coordinate Differences' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß › This dialogue box displays the values of û(ëxý+ëyý+ëzý) for each atom site. It helps to find the strongest deviations between coordinate triplets faster. Cross references: Z Dialogueÿboxÿ'CompareÿEntries' Dialogueÿboxÿ'CoordinateÿDifferences' Delta-Monitor äù'%âO 'N Dialogue box 'Equivalent Positions' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ¤ For the focussed atom of the right-hand entry all symmetry-equivalent positions are displayed. One of these positions can be transferred into the coordinate list. Cross references: H Dialogueÿboxÿ'CompareÿEntries' Dialogueÿboxÿ'EquivalentÿPositions' äú,#'@ Dialogue box 'Print Manager' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß K The switch field 'Destination' establishes the destination of the output. I Ú Destination ¿ ³ () Printer ³ ³ ( ) File ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÙ H Choose 'Printer' if you want to send the data directly to the printer. | ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Name ³ _________________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ q Choose 'File' if the data are to be saved in a file. In the latter case, enter a file name in the 'Name' field. y Ú Page Settings ¿ ³ [X] Form Feed ³ ³ [X] Header ³ ³ [X] Pause ³ ³ [X] 1 Entry ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ $ The switch field 'Page Settings' controls the printout. If you select the field 'Form Feed', a page-advance signal is sent to the printer after each page. Simultaneously, this button initiates page formatting. All other data fields are only considered, if the field 'Form Feed' is selected. ^ If you select the field 'Header', a small headerline is printed at the beginning of each page; this also contains the page number. If you use a single-page feeder, mark the field 'Pause'. The printout will then be interrupted after each page for changing the paper. Select the field '1 Entry', if you want to print only one database entry per page. : Ú Length ÄÄÄÄÄÄ¿ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ A The length of a page is set by the entry in the field 'Length'. A Ú Options ÄÄ¿ ³ [X] 7 Bit ³ ³ [X] Tab ³ ÀÄÄÄÄÄÄÄÄÄÄÄÙ Ï The switch field 'Options' lets you use tabulators instead of blanks by marking the field 'Tabs'. Characters with the ASCII code > 127 (graphic characters) can be suppressed by selecting the field '7 Bit'. f Confirm the settings with the 'OK' button and start the printout. With interrupt the dialogue. '@ Dialogue box 'Entry Options' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ™ This dialogue box is accessed with the button 'Options' in the dialogue box 'Entry'. Here you can define the data fields to be displayed in the window. H Categories Standardÿdeviation ÚÄÄÄÄÄÄÄÄÄÄÄÄ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ û COL - ³ [X] Cell Parameters ³ ³ û NAME - ³ [X] Atom Coordinates ³ ³ ³ [X] Temperature factors ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ CoordinateÿRepresentation ÚÄÄÄÄÄÜ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ All Û ³ () decimal ³ ÀÜÜÜÜÜÛ ³ ( ) fraction ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ € Confirm the settings with the 'OK' button or cancel with . Modified options will be stored and are immediately effective. õŽÞ ÷?•'- Ú Categories Ä ³ û COL - ³ û NAME - n In this table you can select the data fields to be displayed. Use or double click with the mouse: + COL 'header line': CollectionÿCode S DATE Date of recording or, if available, date of correction Date . CAS CAS registry number, if available L NAME Chemical name (if available, with phase designation) 6 MINR Mineral name (with group name and origin) ` FORM Linearized structural formula ("LIFO") "LIFO" including "trace" elements TITL Title of paper { REF Literature citation: full journal title, CODEN, volume, year of publication, page number AUT Author(s) 8 SYM Symmetry operators for the general position € CELL Unit cell dimensions, unit cell volume (V), measured density (D), number of formula units (Z) u SGR Hermann-Mauguin space group symbol and number (according to Internat. Tables); crystal system CLAS Crystal class PRS Pearsonÿsymbol ANX Formulaÿtype ž PARM Atom symbol, atom number, oxidation state, number of positions, Wyckoff symbol, atomic coordinates, site occupation ("SOF") WYCK Wyckoff positions J TF Isotropic (ITF) or anisotropic temperature factors 9 REM Supplementary terms ("standardized remarks") ( RVAL Reliability index (R value) TEST Coded test flags s The action button 'All' marks all options of the switch field 'Categories', so that all available data are shown. 1 Cross reference: Dialogueÿboxÿ'EntryÿOptions' Ú·ÞÜ)ÙDáÊÿ\'› Ú Standard deviation ÄÄÄÄÄÄ¿ ³ [ ] Cell Parameters ³ ³ [ ] Atom Coordinates ³ ³ [ ] Temperature factors ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ~ The switch field 'Standard Deviations' lets you select the numerical data for which standard deviations are to be displayed. 1 Cross reference: Dialogueÿboxÿ'EntryÿOptions' ÿ.' Ú Coordinate Representation ¿ ³ () decimal ³ ³ ( ) fraction ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ } This switch field lets you determine whether the atom coordinates are to be represented as decimal numbers or as fractions. 1 Cross reference: Dialogueÿboxÿ'EntryÿOptions' ÿ' ÚÄÄÄÄÄÜ ³ All Û ÀÜÜÜÜÜÛ ( This button activates all data fields. 1 Cross reference: Dialogueÿboxÿ'EntryÿOptions' ÿ[' @ Dialogue box 'Table Options' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß V This dialogue box is accessed with the 'Options' button of the dialogue box 'Table'. Ì Ú Field ÄÄÄ Width ÄÄ Sort ¿ ³ COL ³ 6 ³ -- ³ ³ FORM ³ 20 ³ -- ³ ³ SGR ³ 12 ³ -- ³ ³ ³ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ } In this list you find all fields which are currently activated in the table as well as the field widths and the sort order. A For adjusting the field widths, use the buttons below the list. a To change the sequence of the fields, use the buttons which are labelled with filled triangles. v Use button 'Ins' to insert another field in the list. Button 'Del' lets you delete the focussed field from the list. Ž Use the buttons with the labels '+' and '-' to change the current sort order. A sort order value of '--' means that no sorting is activated. Cross references: p Changingÿfieldÿwidths Changingÿfieldÿsequence Addÿaÿnewÿfield Removeÿaÿfield Changingÿtheÿsortÿorder öŽž ¶Ðâ ó' ÚÄÄÄÄÜ ÚÄÄÄÜ ÚÄÄÄÜ ÚÄÄÄÄÜ ³ << Û ³ < Û ³ > Û ³ >> Û ÀÜÜÜÜÛ ÀÜÜÜÛ ÀÜÜÜÛ ÀÜÜÜÜÛ ³ ³ ³ ÀÄÄ plus 10 characters ³ ³ ÀÄÄÄÄÄÄÄÄ plus 1 character ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄ minus 1 character ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ minus 10 characters › These buttons enable you to increase or decrease the width to be reserved for the focussed field in the list. Alternatively, you can use the cursor keys. 1 Cross reference: Dialogue box 'TableÿOptions' Ç'{ ÚÄÄÄÄÄÜ ³ Û Move item one row to the top ÀÜÜÜÜÜÛ ÚÄÄÄÄÄÜ ³ Û Move item one row to the bottom ÀÜÜÜÜÜÛ G These buttons let you change the sequence of the fields in the table. 1 Cross reference: Dialogue box 'TableÿOptions' ä'$ ÚÄÄÄÄÄÄÄÜ ³ Ins Û ÀÜÜÜÜÜÜÜÛ Ë This button enables you to insert a new field into the table. It opens a little dialogue box, where you can select one of the offered field types. The new field will be appended at the end of the list. 6 This function can also be accessed by the key. 1 Cross reference: Dialogue box 'TableÿOptions' G'$ ÚÄÄÄÄÄÄÄÜ ³ Del Û ÀÜÜÜÜÜÜÜÛ w This button removes the focussed field from the list and the table. Instead of this button you can use the key . 1 Cross reference: Dialogue box 'TableÿOptions' ½'< ÚÄÄÄÄÄÜ ³ + Û ÀÜÜÜÜÜÛ ÚÄÄÄÄÄÜ ³ - Û ÀÜÜÜÜÜÛ m These buttons enable you to change the sort order of the data fields in the table. The button '+' increases the sort order value of the current field and the button '-' decreases it. The table is sorted in first-order by the field with value 1, in second-order by the field with value 2 and so on. Value '--' means that the table will not be sorted by this field. Cross references: 4 Dialogue box 'TableÿOptions' Revertÿsortÿorder Ïá'0 ÚÄÄÄÄÄÄÄÄÄÄÄÜ ³ Sort Û ÀÜÜÜÜÜÜÜÜÜÜÜÛ r This button flips the sort order of the focused field from ascending () to descending () order and vice versa. Cross references: 4 Dialogue box 'TableÿOptions' Changeÿsortÿorder È Ú'? Ú Duplicates ÄÄÄÄ¿ ³ [X] allowed ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ õ This option has to be selected if descriptors may occur several times in the table. If it is not marked, every descriptor will occur only once in the table. The duplicate option is only valid for data fields, which are selected as sort fields. 1 Cross reference: Dialogue box 'TableÿOptions' V'> Dialogue box 'Insert Field' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß > Use cursor keys to select a field type and confirm with 'OK' 'R Dialogue box 'How to connect Subsets' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ¾ This dialogue box appears when you have selected a new subset and another subset ('previous') is already stored in memory. The subsets have to be combined by one of six logical operations: I ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ (1)ÿuseÿpreviousÿsubsetÿonlyÿÿÿÿÿÿÿ ³ ³ (2)ÿuseÿnewÿsubsetÿonlyÿÿÿÿÿÿÿÿÿÿÿÿ ³ ³ (3)ÿuseÿpreviousÿORÿnewÿsubsetÿÿÿÿÿ ³ ³ (4)ÿuseÿpreviousÿANDÿnewÿsubsetÿÿÿÿ ³ ³ (5)ÿuseÿpreviousÿANDÿNOTÿnewÿsubset ³ ³ (6)ÿuseÿnewÿANDÿNOTÿpreviousÿsubset ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ t In the right column of the switch field, the results of all possible operations are displayed (number of entries). >#g##¹#â##'X ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) use new subset only ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ D Only the new subset will be used, i.e. the older one is discarded. 'g ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) use previous subset only ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ H Only the previos subset will be used, i.e. the newer one is discarded. 'm ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) use previous OR new subset ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ 4 Both subsets are united and build up a new subset. 'p ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) use previous AND new subset ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ 8 Only those entries appearing in both subsets are kept. '| ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) use previous AND NOT new subset ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ Q Use the previous subset and remove all entries, which appear in the new subset. '| ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) use new AND NOT previous subset ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ Q Use the new subset and remove all entries, which appear in the previous subset. ', 'Progress' window Ü ßßßßßßßßßßßßßßßßßßß W This so-called 'Progress' window graphically shows the status of the current process. ¹ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ ³ 0 10 20 30 40 50 60 70 80 ³ ²²²²²²²±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±± ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ Ê The black bar shows how many percent of the current process have been completed. The process can be terminated prematurely by employing the key combination or by clicking on the 'Stop' button. ', 'Progress' window Ü ßßßßßßßßßßßßßßßßßßß W This so-called 'Progress' window graphically shows the status of the current process. ¹ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ ³ 0 10 20 30 40 50 60 70 80 ³ ²²²²²²²±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±±± ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ Ê The black bar shows how many percent of the current process have been completed. The process can be terminated prematurely by employing the key combination or by clicking on the 'Stop' button. '2 Dialogue box 'Select' Ü ßßßßßßßßßßßßßßßßßßßßßß o This dialogue box always appears when selected entries are supposed to be transferred to an external program. › Depending on the context of the program, up to four options are offered. With these you can establish whether and how many entries should be transferred: « ÚÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ (ù) none ³ no entry ³ (ù) marked ³ all marked entries ³ (ù) focused ³ the focused entry ³ (ù) subset ³ all entries ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ^ Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. ' @ Dialogue box 'RETRIEVE Setup'Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ‹ This dialogue box is accessed by means of Fileÿmenu. Here you can make entries concerning access paths for individual program components. G Please note that all paths are to be terminated with a backslash (\)! ˆ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ICSD Database ³ ___________________ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ µ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Index Directory ³ ___________________ ³ Working Directory ³ ___________________ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ) Enter the access path and file name, including disk drive name, of the database file on the line 'ICSD Database'. If no entry is made, RETRIEVE searches for the file in the current directory. Enter the access path for the index files, including disk drive name, on the line 'Index Directory'. If no entry is made, RETRIEVE searches for the index file in the current directory. In 'the working directory' all user-defined files (created via File/Save or File/Export) are stored. Enter the access path including disk drive name, e.g., C:\RETRIEVE\DATA\. è ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ CRYSTAL VISUALIZER ³ ___________________ ³ STRUCTURE TIDY ³ ___________________ ³ LAZY PULVERIX ³ ___________________ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ½ Enter the access path and file name, including disk drive name, for the application programs. These entries are optional. If none of the programs is installed, you may ignore these lines. < Confirm your entries with 'OK' or interrupt with 'Cancel'. ¸l 'F Dialogue box 'Hardware Options' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß — This dialogue box is accessed with the menu item 'Hardware' of the configuration menu. Here, you can enter settings for the mouse and the video mode. — ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ Mouse Double Click ³ ³ Slow Medium Fast ³ ³ ±±±±±±±±±±±þ±±±±±±±±±± ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ PThe sliding regulator 'Mouse Double Click' sets the time between double clicks. ^ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [X] Reverse Mouse Buttons ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ mThe selection field 'Reverse Mouse Buttons' exchanges the functions of the right and the left mouse buttons. Â ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) Colour ³ ³ ( ) Blackÿ&ÿWhite ³ ³ ( ) Monochrome ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] 43/50ÿLines ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ I To exit this dialogue, press or 'OK', or terminate with . Áz"²#Ê $â %*'H ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) Colour ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ 4 Select this option to get coloured representation. 'H ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) Black & White ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ 9 Select this option to get a gray-scaled representation. 'H ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) Monochrome ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ 8 Select this option to get a monochrome representation. 'H ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] 43/50 Lines ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ 0 Select this option to get a higher resolution. 'N Dialogue box 'Install Application' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ê This dialogue box is accessed via the submenu 'Configuration' of the file menu. Its function is to create a submenu for user-defined applications within the menu 'Apps'. The applications can be called up without leaving the program. U Ú Menu title ÄÄÄÄÄ¿ ³ Title 1 ³ ³ Title 2 ³ ³ Title 3 ³ r .. Calc Apps Help .. ÃÄÄÄÄÁÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÜ ³ Crystal Visualizer Û fixed ³ Structure Tidy Û applications ³ Lazy Pulverix Û ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÛ ³ Title 1 Û user-defined ³ Title 2 Û applications ³ Title 3 Û ÀÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ Select button 'New' to link up your own application. If it is already defined, it can be edited with the button 'Edit' or removed with the button 'Delete'. N Changes will be saved automatically. To terminate this dialogue, use 'Done'. '(r)”'- ÚÄÄÄÄÄÄÄÄÄÄÜ ³ New Û ÀÜÜÜÜÜÜÜÜÜÜÛ ž This button is an element of the dialogue box 'InstallÿApplication'. It opens another dialogue box 'NewÿApplication', where new applications can be defined. &^*“'- ÚÄÄÄÄÄÄÄÄÄÄÜ ³ Edit Û ÀÜÜÜÜÜÜÜÜÜÜÛ ® This button is an element of the dialogue box 'InstallÿApplication'. It opens another dialogue box 'EditÿApplication', where the settings for an application can be changed. &^+“'- ÚÄÄÄÄÄÄÄÄÄÄÜ ³ Delete Û ÀÜÜÜÜÜÜÜÜÜÜÛ t This button is a element of the dialogue box 'InstallÿApplication'. It removes the currently focussed application. &]'D Dialogue box 'New Application' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ¯ This dialogue box is accessed with the button 'New' in the dialogue box 'InstallÿApplication'. Information items like the name or location of the application can be entered: M ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ MenuÿTitle ³ ³ ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ´ Program ³ ³ ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ´ Parameter ³ ³ ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ´ Directory ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ K The following switch fields enable you to define the transfer parameters: Ú Options ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Ú Format ÄÄÄÄÄÄ¿ ³ [ ] Data Export ³ ³ ( ) CRYSTIN ³ ³ [ ] File Transfer ³ ³ ( ) COLEDIT ³ ³ [ ] Parameter Input ³ ³ ( ) CVIS ³ ³ [ ] Confirmation ³ ³ ( ) CIF ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ / Exit this dialogue box with 'OK' or 'Cancel'. 'u&, -e-¯ /ù 0‘4'F Dialogue box 'Edit Application' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ¯ This dialogue box is accessed with the button 'New' in the dialogue box 'InstallÿApplication'. Information items like the name or location of the application can be entered: N ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ MenuÿTitle ³ ³ ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ´ Program ³ ³ ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ´ Parameter ³ ³ ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ´ Directory ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ K The following switch fields enable you to define the transfer parameters: Ú Options ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Ú Format ÄÄÄÄÄÄ¿ ³ [ ] Data Export ³ ³ ( ) CRYSTIN ³ ³ [ ] File Transfer ³ ³ ( ) COLEDIT ³ ³ [ ] Parameter Input ³ ³ ( ) CVIS ³ ³ [ ] Confirmation ³ ³ ( ) CIF ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ / Exit this dialogue box with 'OK' or 'Cancel'. 'w&‘, -h-² /ü 0”4°'6 Input line 'Menu title' Ü ßßßßßßßßßßßßßßßßßßßßßßßß s ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Menu title ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ : Enter the title of the submenu for the menu item 'Apps'. '0 Input line 'Program' Ü ßßßßßßßßßßßßßßßßßßßßß s ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Program ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ , Enter the program name with complete path. '4 Input line 'Parameter' Ü ßßßßßßßßßßßßßßßßßßßßßßß s ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Parameter ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ V If the application is called with defined parameters, define them on the input line. '4 Input line 'Directory' Ü ßßßßßßßßßßßßßßßßßßßßßßß s ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Directory ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ : Enter the desired working directory for the application. '¢ Ú Options ÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] Data Export ³ ³ [ ] File Transfer ³ ³ [ ] Parameter Input ³ ³ [ ] Confirmation ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ¾ Mark the field 'Data Export', if one or more selected entries are to be exported into a file before starting the application. Define the desired file format with the switch field 'Format'. € If this export file is to be used as calling parameter for the application, the switch field 'File Transfer' has to be marked. æ Many applications need individual input parameters before the program can be started. If you mark the switch field 'Parameter Input', the program stops before starting the application. Thereafter input parameters can be entered. y If the switch field 'Confirmation' is marked, RETRIEVE will not be reentered after terminating the application program. 4X'r Ú Format ÄÄÄÄÄÄ¿ ³ ( ) CRYSTIN ³ ³ ( ) COLEDIT ³ ³ ( ) CVIS ³ ³ ( ) CIF ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ y If an export of entries is desired before starting the application, a file format can be selected in this switch field. '@ Dialogue box 'Element Order' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ^ This dialogue box is accessed with the submenu 'Configuration/Elorder' within the file menu. Â The current element order can be defined, which will be taken into consideration to calculate the empirical formulas displayed in the second row of the data field FORM (behind the equal sign). w The buttons '' and '' let you change the relative position of the elements. Finally confirm your changes with 'OK'. 9o:w'9 ÚÄÄÄÄÄÜ ÚÄÄÄÄÄÜ ³ Û ³ Û ÀÜÜÜÜÜÛ ÀÜÜÜÜÜÛ — These buttons let you change the order of the chemical elements. The button '' moves up the currently focused element, the button '' moves it down. 'B Dialogue box 'Structure Tidy' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß œ This dialogue box is accessed with the menu item 'StructureÿTidy' of the 'Apps' menu. It allows you to control the standardization program STRUCTURE TIDY. ] To create a file select from different options. The external program can be started from this menu or from the DOS level. STRUCTURE TIDY creates a protocol file, which can be displayed on the screen and/or printed out. After leaving this dialogue box with the help of the closure box, the standardized data sets are displayed in the 'mask format'. j *** NOTE *** It is always necessary to display the corresponding entry BEFORE calling up STRUCTURE TIDY. ÖvÔŽ?'@ Dialogue box 'STIDY Options' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß Ñ The switch field 'Output' lets you decide which data are to be transferred to the output file. Within the field 'Options' you can tell the program to calculate the data on the basis of a Niggli-reduced cell. + Confirm the settings with 'OK' or cancel. @TC³'U ÚÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) short ³ ³ ( ) normal ³ ³ ( ) long ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÙ Ž The 'short' output of the program displays a standardized description of the structure: the space group symbol, the unit cell parameters, and the positional atom coordinates with their multiplicity and Wyckoff letter. Labels for sites occupied by the same element are in a standardized set slightly indented by the same amount. The site identifiers used in the input are indicated at the end of each atom site line. Additional information is given, where applicable, on cell transformation, rotation or inversion of the coordinate system and/or origin shift ('origin'). Occasionally, there may be more than one data set retained with an identical value of the standardization parameter gamma. This happens when the site occupation is interchanged between different atoms. Selected data sets with standardization parameters differing by less than 0.25% may also be added after the first standardized data set. ã The 'normal' output lists the data sets corresponding to all possible origins, rotations and inversions of the coordinate system, whereas a 'long' output also gives information about the choice of the representative triplets. ½ Choose 'short', if you want only to see the final results of the standardization. Choose 'normal', if you want to see additional information about the calculations for different settings. E For more information, see Gmelin Handbook - TYPIX, Volume 1 (1993). '3 ÚÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] niggli ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÙ Mark 'niggli' if you want to compute the data based on a Niggli-reduced cell. In case of a triclinic system the data will automatically be calculated on the basis of a Niggli-reduced cell. For more information, see Gmelin Handbook - TYPIX, Volume 1 (1993). 1 Cross reference: Dialogue box 'STIDYÿOptions' ?X '@ Dialogue box 'Lazy Pulverix' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß The dialogue box is accessed with the menu item 'LazyÿPulverix' of the 'Apps' menu. It allows you to control the program LAZY PULVERIX, a program for intensity calculations of powder patterns. The external program can be started from the menu or from DOS-level. First an input file has to be prepared. Therefore, a special dialogue box was created, where you can select between different 'options'. During the run, LAZY PULVERIX creates a protocol (output) file, which can be displayed on the screen and/or printed out. *** NOTES *** 1. It is always necessary to focus the corresponding entry (or a line in the tabular format) BEFORE calling up LAZY PULVERIX. B 2. LAZY PULVERIX sets some restrictions for space group symbols: ; a. only standard space group settings are allowed b b. for rhombohedral space groups, the hexagonal setting (obverse) is assumed. q c. for centrosymmetric space groups, the setting having the center at the origin is assumed. ×s ÔŠIÇ'P Dialogue box 'LAZY PULVERIX Options' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ÿ Ú Wavelength ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Ú Experimentalÿtechnique ÄÄÄÄÄ¿ ³ ( ) Cr kà ( ) Cr kà1 ( ) Cr kà2 ³ ³ ( ) Debye-Scherrer ³ ³ ( ) Fe kà ( ) Fe kà1 ( ) Fe kà2 ³ ³ ( ) Neutron Diffraction ³ ³ ( ) Cu kà ( ) Cu kà1 ( ) Cu kà2 ³ ³ ( ) Guinier-de-Wolff Camera ³ ³ ( ) Mo kà ( ) Mo kà1 ( ) Mo kà2 ³ ³ ( ) Guinier-Haegg-Camera ³ ³ ( ) Ag kà ( ) Ag kà1 ( ) Ag kà2 ³ ³ ( ) No LP-Factor Correction ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ SpecialÿWavelength ³ ³ Theta-Range ³ ³-³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] NormalizedÿIntensities ³ ³ [ ] TabularÿRepresentation ³ ³ [ ] AnomalousÿDisp.ÿCorrection ³ ³ [ ] GraphicÿRepresentation ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ · The dialogue box allows selection of the symbols for wavelength, experimental technique, special wavelength, theta range, different correction types, and the type of representation. JV \}YœaÃZ}b¤[Æcí' Ú Wavelength ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ( ) Cr kà ( ) Cr kà1 ( ) Cr kà2 ³ ³ ( ) Fe kà ( ) Fe kà1 ( ) Fe kà2 ³ ³ ( ) Cu kà ( ) Cu kà1 ( ) Cu kà2 ³ ³ ( ) Mo kà ( ) Mo kà1 ( ) Mo kà2 ³ ³ ( ) Ag kà ( ) Ag kà1 ( ) Ag kà2 ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ The corresponding wavelengths (in ) for the different symbols of radiation are as follows (kà is the weighted average value of kà radiation): Cr kà1 (2.28970) Cr kà2 (2.29361) Cr kà (2.2909) Fe kà1 (1.93604) Fe kà2 (1.93998) Fe kà (1.9373) Cu kà1 (1.54056) Cu kà2 (1.54439) Cu kà (1.5418) Mo kà1 (0.70930) Mo kà2 (0.71359) Mo kà (0.7107) Ag kà1 (0.55941) Ag kà2 (0.56380) Ag kà (0.5608) Þ If neutron diffraction data are to be calculated, the appropriate wavelength must be entered on the input line 'special wavelength'. This input line can also be used, if wavelengths are desired for which no symbol exist. : Cross reference: Dialogue box 'LAZYÿPULVERIXÿOptions' IÉ'‘ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ Special Wavelength ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ Ð If neutron diffraction data are to be calculated, the wavelength must be given on the input line 'special wavelength'. This input line can also be used, if wavelengths are desired for which no symbol exist. 9 Cross reference: Dialogue box 'LAZYÿPULVERIXÿOptions' I„'J ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] Normalized Intensities ³ K Mark this option, if calculated intensities are to be normalized to 1000. 9 Cross reference: Dialogue box 'LAZYÿPULVERIXÿOptions' I¸'J ³ [ ] Anomalous Disp. Correction ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ X Mark this option, if a correction is to be made for anomalous dispersion (X-ray only). 9 Cross reference: Dialogue box 'LAZYÿPULVERIXÿOptions' IÅ'î Ú Experimental technique ÄÄÄÄÄ¿ ³ ( ) Debye-Scherrer ³ ³ ( ) Neutron Diffraction ³ ³ ( ) Guinier-de-Wolff Camera ³ ³ ( ) Guinier-Haegg-Camera ³ ³ ( ) No LP-Factor Correction ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ d Select the experimental technique or the last option, if no LP-factor correction is to be applied. D The formulas for the Lorentz-Polarisation factors are as follows: 1. DEBYE-SCHERRER TECHNIQUE L = 1/(SINé**2*COSé) P = (1+ COS(2*é)**2)/2 2. GUINIER TECHNIQUE L = 1/(sin(é)**2*cos(é)*cos(2*é-á)) á = angle between the normal to the specimen and the direction of the incident beam. a P = (1+ cos(2é)**2*cos(2à)**2)/(1+cos(2à)**2) à = diffraction angle of monochromator. **NOTE** à and á depend on the geometry of the Guinier camera and the d spacing of the reflection planes of the monochromator crystal. For Guinier cameras other than Guinier-de-Wolff or Guinier-Haegg or for monochromator crystals other than quartz the program has to be changed. < Cross reference: Dialogue box 'LAZYÿPULVERIXÿOptions' I-'f ÚÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄ¿ Theta-Range ³ ³-³ ³ ÀÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÙ Æ Give lower and upper theta-limit of calculation. If no entry is made, lower limit will be set to 0 and upper limit to 89 degrees. For Guinier cameras the default for the upper limit is 45 degrees. ; Cross reference: Dialogue box 'LAZYÿPULVERIXÿOptions' IQ'„ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] Tabular Representation ³ ³ [ ] Graphic Representation ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ c Select the type of representation of the powder pattern: in tabular or in graphic format or both. < Cross reference: Dialogue box 'LAZYÿPULVERIXÿOptions' I '@ Dialogue box 'Find Elements' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß d This dialogue box is accessed by means of the menu item 'ChemicalÿComposition' of the Searchÿmenu. Z Here you can enter details about the chemical composition of the structure being sought. ø If you simultaneously enter details about several data categories (elements/element groups, element eount, ANX formula, oxidation state, stoichiometric index), RETRIEVE implicitly combines the resulting parts by means of the logical operator AND. ê Cross references: 'Periodicÿsystem' 'Connectionÿbutton' 'ElementÿCount' 'ANX-Formula' 'Metal' 'Detail' 'Reset' q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. Å{Ä˜e f3è[ éh¡i½jÚ'E Periodic System of the Elements ÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍÍ Î This dialogue box lets you select individual elements or element groups. Click on the desired element or a group symbol. Marked elements are highlighted. Each marking can be reversed by repeated clicking. • If you mark several elements, they are correspondingly linked with the setting of the 'Connection switch', containing the logical operators AND/OR. è Element groups (main groups, subgroups, or periods), which you have selected with the "group marker" (the triangles at the margin of the periodic system), are connected via the logical operator OR, i.e., at least one element of the group must occur in the structure. The element group as a whole is nevertheless treated as a single element, thus the 'Connection switch' (AND/OR) is decisive. Within a marked element group, individual elements can again be excluded by repeated clicking. Å For single elements (no groups!) you also can establish an oxidation state and a stoichiometric index. Use the action button with the label 'Detail' immediately after you have marked the element. r **NOTE**: Searching for hydrogen includes deuterium. A specific search for deuterium is therefore not possible. K Cross-reference: Dialogueÿboxÿ'FindÿElements' Metal idÝh '- Connection Switch Ü ßßßßßßßßßßßßßßßßßß 9 ÚÄÄÄÄÄÄÄÄÄ¿ ³ () AND ³ ³ ( ) OR ³ ÀÄÄÄÄÄÄÄÄÄÙ L This switch enables you to establish whether the marked elements/groups in the periodic table of the elements are to be connected with each other via logical operator AND or logical operator OR. The connection with the descriptors 'Element Count' and 'ANX-formula' remains unchanged. Here a logical AND connection is always valid! 1 Cross-reference: Dialogueÿboxÿ'FindÿElements' dÇ'$ ÚÄÄÄÄÄÄÄÜ ³ Metal Û ÀÜÜÜÜÜÜÜÛ Ë This action button has the same function as a 'group marker' in the Periodicÿsystem. With this button the group of metals can be marked. The marking can be reversed only with the action button 'Reset'. 2 Cross-reference: Dialogueÿboxÿ'FindÿElements' ejjèd'' ÚÄÄÄÄÄÄÄÄÜ ³ Detail Û ÀÜÜÜÜÜÜÜÜÛ § The action button 'Detail' serves to define the oxidation state on the input line 'OxState' as well as the stoichiometric index on the input line 'Index'. All entered specifications always are related to the last marked element (no groups!). Range searches also are possible. Please note that only integer values are accepted. During a search the non-integer values stored in the database are rounded to the next integer. 1 Cross-reference: Dialogueÿboxÿ'FindÿElements' dã'$ ÚÄÄÄÄÄÄÄÜ ³ Reset Û ÀÜÜÜÜÜÜÜÛ > This button removes all previous element and group markings. 2 Cross-reference: Dialogueÿboxÿ'FindÿElements' dx'D Dialogue box 'Search Symmetry' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß h Access to this dialogue box is gained through the menu item 'SymmetryÿInformation' of the Searchÿmenu. b Here you can search for symmetry information. There are several related buttons and input lines: Systemÿ(crystalÿsystem)ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Centringÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Propertyÿ(Inversionÿcentre,ÿPolarÿaxis)ÿÿ Spaceÿgroupÿsymbolÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Spaceÿgroupÿnumberÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Crystalÿclassesÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Pearsonÿsymbolÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Laueÿclassÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Wyckoffÿpositionsÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ | If you specify several data categories simultaneously, the results are automatically combined by the logical operator AND. q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. ÆƒÄ l)s>)zj)ê–)ëÂ)ìî)í)îF)ïr)'2 Switch field 'System' Ü ßßßßßßßßßßßßßßßßßßßßßß K This switch field is a constituent of the dialogue box 'SearchÿSymmetry'. Ð Ú System ÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] triclinic ³ ³ [ ] monoclinic ³ ³ [ ] orthorhombic ³ ³ [ ] tetragonal ³ ³ [ ] trigonal ³ ³ [ ] hexagonal ³ ³ [ ] cubic ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ Œ In this switch field, you can select one or several systems. All structures that belong to one of the marked crystal systems are selected. kl'6 Switch field 'Centring' Ü ßßßßßßßßßßßßßßßßßßßßßßßß K This switch field is a constituent of the dialogue box 'SearchÿSymmetry'. ý Ú Centering ÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] P - primitive ³ ³ [ ] I - body centered ³ ³ [ ] A - face centered ³ ³ [ ] B - face centered ³ ³ [ ] C - face centered ³ ³ [ ] F - face centered ³ ³ [ ] R - rhombohedral ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ˆ In this switch field, you can select one or several Bravais types. All structures that belong to one of the marked types are selected. kp'6 Switch field 'Property' Ü ßßßßßßßßßßßßßßßßßßßßßßßß I These switch fields are elements of the dialogue box 'SearchÿSymmetry'. ô Ú Property ÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] Inversion Centre ³ ³ () include ³ ³ ( ) exclude ³ ÃÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ´ ³ [ ] Polar Axis ³ ³ () include ³ ³ ( ) exclude ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ Â If the field 'Inversion Centre' is marked, all structures are searched, where a center of symmetry is (include) or is not (exclude) present, depending upon the position of the 'radio buttons'. ¶ If the field 'Polar Axis' is marked, all structures are searched in which a polar axis is (include) or is not (exclude) present, depending upon the position of the 'radio buttons'. kn'X Dialogue box 'Search Bibliographic Data' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ^ This dialogue box is accessed through the menu item 'BibliographicÿData' of the Searchÿmenu. D This enables you to search for bibliographical data. Included are: w 1) Authorÿ - Author(s) 2) CODENÿÿ - Journal CODEN 3) Titleÿÿ - Journal Title 4) Yearÿÿÿ - Year of Publication … If you specify several data categories simultaneously, the results are automatically combined by means of the logical operator AND. q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. ÇÄªðñò7óT'L Dialogue box 'Search Mineral Name' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß X This dialogue box is accessed through the menu item 'MineralÿName' of the Searchÿmenu. s Mineral names are stored in English regardless of the language of publication (for more information, see manual). q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. ÈƒÄ˜'N Dialogfenster 'Search Crystal Data' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß X This dialogue box is accessed through the menu item 'CrystalÿData' of the Searchÿmenu. , Here you can search for crystal data, e.g. ý 1) CellÿVolume - volume of the unit cell 2) FormulaÿUnits - number of formula units per unit cell 3) MinimumÿDistance - interatomic minimum distance 4) Coordination - coordination number If you specify several data categories simultaneously, the resulting parts will be linked automatically by means of the logical operator AND. p Exit this dialogue with or by clicking on 'OK' or interrupt it with or by clicking on 'Cancel'. È…ÄšõÙö t©'B Input line 'Minimum distance' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß M This input line is a constituent of the dialogue box 'SearchÿCrystalÿData'. ÚÄÄÄÄ¿ ÚÄÄÄÄ¿ Minimum Distance from ³ __ ³ to ³ __ ³ ÀÄÄÄÄÙ ÀÄÄÄÄÙ ÚÄÄÄÄÄÄÄÄÄÄ¿ ÚÄÄÄÄÄÄÄÄÄÄ¿ ³ ________ ³ - ³ ________ ³ ÀÄÄÄÄÄÄÄÄÄÄÙ ÀÄÄÄÄÄÄÄÄÄÄÙ æ The descriptor includes only the SHORTEST INTERATOMIC DISTANCES between any pair of atoms for a given crystal structure. You input two element symbols and a discrete value or an interval of interatomic distances (in units of ). ( **EXAMPLE**: If you enter the value 2.0 in the left field, and the value 2.5 in the right field, the symbol for tin (Sn) in the field 'From', and the symbol for sulfur in the field 'To', all structures in which the shortest distance between tin and sulfur lies between 2.0 and 2.5 are sought. û On the right next to the input lines for the element symbols, a Questÿbutton was installed, which lets you display a list of all minimum distances for the defined pair of elements. The button can only be activated AFTER selecting a pair of elements. ~z°ú'? ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÜ ³ Coordination Û ÀÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ I This button is a constituent of the dialogue box 'SearchÿCrystalÿData'. ¤ It opens another dialogue box, 'SearchÿCoordination', which allows you to search for coordination numbers between defined pairs of elements within a given subset. ~s”ª'V Dialogue box 'Search Residual Factor R' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß S This dialogue box is accessed through the menu item 'RÿValue' of the Searchÿmenu. Y This lets you search for the residual factor (R value). You may enter only a discrete value of your choice in the left field or a desired interval. However, it is always recommended to use an R value range. On the right next to the input lines, a Questÿbutton was installed. With that you can display a list of R values stored in the database. q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. ÊÄ¢'T Dialogue box 'Search Standard Remarks' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß \ This dialogue box is accessed through the menu item 'StandardÿRemarks' of the Searchÿmenu. ³ ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ ³ ABC Absolute configuration has been determined ³ AHT Anharmonic temperature factors have been determined ³ À Additional information concerning the structure and/or the experimental conditions of the structure determination is stored in the database by means of standard symbols, so-called 'Remarks'. × Use or a double click to mark the symbols. All marked symbols are implicitly linked with the logical operator OR. If other connections or linkages are desired, a multistep search has to be carried out. By using the Questÿbutton at the bottom of the window to the right, you get an overview over the remarks and their frequency in the database. # For more information, see manual. q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. Ë‹Ä¤à¬ 'T Dialogue box 'Search Acquisition Data' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß X This dialogue box is accessed through the menu item 'AcquisitionÿData' of Searchÿmenu. „ It enables you to search for data that accumulated when they were entered into the database ("Acquisition"). Included therein are: Ù 1) RecordingÿDateÿ - date of acceptance into the database 2) LastÿUpdateÿÿÿÿ - date of the last correction 3) TestÿCodesÿÿÿÿÿ - codes of internal tests 4) CollectionÿCode - identification number of the entry × If you specify several data categories simultaneously, the results will be automatically combined with the logical operator AND, i.e., only those entries are obtained which satisfy all conditions at the same time. q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. Ì‹Ä Þ7Þsá¦ÚÕ'K ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÜ ³ Collection Codes Û ÀÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ M This button is a constituent of the dialogue box 'SearchÿAcquisitionÿData'. K It opens another dialogue box, where you can search for collection codes. „'T Dialogue box 'Search Collection Codes' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß q This dialogue box is accessed with the button 'Collection Codes' in the dialogue box 'SearchÿAcquisitionÿData'. © It enables you to search for database entries by means of their CollectionÿCodes. Enter discrete values or value ranges on the input lines at the bottom of the window. n Multiple values can be searched, if you collect them with the button 'Add'; then start the search with 'OK'. Cross-reference: 'Add' q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. „¬Úˆ¶‰ò'- ÚÄÄÄÄÄÄÄÄÄÄÜ ³ Add Û ÀÜÜÜÜÜÜÜÜÜÜÛ M This button is a constituent of the dialogue box 'SearchÿCollectionÿCodes'. h It transfers the values from the input lines at the bottom to the listing in the middle of the window. †a'- ÚÄÄÄÄÄÄÄÄÄÄÜ ³ Delete Û ÀÜÜÜÜÜÜÜÜÜÜÛ M This button is a constituent of the dialogue box 'SearchÿCollectionÿCodes'. F It removes the currently focussed Collection Codes from the listing. †a'< Dialogue box 'Search Text' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßß X This dialogue box is accessed via the menu item 'FreeÿTextÿSearch' of the Searchÿmenu. S The data categories 'NAME' (chem. name), 'MINR' (mineral name), 'FORM' (chemical formula), 'TITL' (title of publication), and 'REM' (remarks) contain unstructured text which cannot be indexed and thus cannot be searched within a reasonable amount of time. Nevertheless, it is very useful to search for text fragments in a limited subset. W The inquiry about strings can ONLY be executed within a SUBSET of crystal structures. … ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÂÄÄÄ¿ Text to find ³ ___________________ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÁÄÄÄÙ ‹ Enter the text fragment to be sought on the input line. Be aware that the program does not distinguish between capital and small letters. Ú Scope ÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] NAME - compound name ³ ³ [ ] MINR - mineral name ³ ³ [ ] FORM - formula ³ ³ [ ] TITL - title of publication ³ ³ [ ] REM - additional remarks ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ¦ Then mark the data categories that are to be considered within 'Scope'. If all categories should be considered, simply press the action button with the label 'All'. j Ú Options ÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ [ ] inverted search ³ ³ [X] backup subset ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ ¸ Normally, all entries of the current subset, where the sought text fragment could not be found, are removed. However, if you are interested in exactly these entries and want to reject all others, mark the field 'Inverted Search'. In addition, be sure that the field 'Backup Subset' is marked, if a backup copy of the current subset is to be created. In this case, the program asks whether the safety copy is to be reactivated or rejected. q Exit this dialogue with or by clicking on 'OK', or interrupt it with or by clicking on 'Cancel'. ÍoÄˆ'L Dialogue box 'Search Coordination' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß i This dialogue box is accessed with the button 'Coordination' in the dialogue box 'SearchÿCrystalÿData'. Š It serves to search for a specific coordination number or range of coordination numbers, but ONLY within the currently activated subset. … You have to specify the element symbols of the 'center' atom and the 'ligand' atoms in the corresponding input fields. Then you enter the maximum distance between center and ligand in the input field labelled 'DMax'. The desired number of ligand atoms (or range of numbers) within this distance, the so-called coordination number(s), must be entered in the input field(s) 'Coordination'. º If you do not know a reasonable value for 'DMax', use the Quest-button next to the input line 'DMax', AFTER specifying the element symbols. The selection list gives several ranges for the minimum distance between the desired elements (column 'Minimum Distance ()') and the number of corresponding entries in the database (column 'Count'). The maximum value of the focussed value range is transferred from the list to the input line 'DMAX'. t Be sure that the switch field 'Backup Subset' is marked, if a backup copy of the current subset should be created. q Exit this dialogue with or by clicking on 'OK' and interrupt it with or by clicking on 'Cancel'. ~ '2 Dialogue box 'Search' Ü ßßßßßßßßßßßßßßßßßßßßßß P The search instructions on the input line are generally structured as follows: ’ : a descriptor symbol, limited to no more than four letters; an overview of descriptor symbols is given in the Listÿofÿdescriptorÿsymbols. 5 : one of the operators =, <, >, <= or >= . r : numeric values or names; when executing range searches values are to be seperated by "TO". For example: † YEAR=78 TO 81 ELE=Fe+2 TO Fe+2.5 (searching for oxidation states) ELE=Cu2 TO Cu3 (searching for stoichiometric coefficients) R Several descriptors can be combined with one of the following logical operators: ] AND - generates an intersection OR - generates a union NOT - generates a residue set Examples: µ (YEAR=79 OR YEAR=81) AND AUT=Huber Cd AND (S OR Se) (Note: if no oxidation states or stoichiometric coefficients are desired, the descriptor symbol ELE= may be omitted) ä'< Dialogue box 'ANX Formula' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßß ~ This dialogue box is accessed with the 'Quest button' right next to the input line for the ANX formula of the dialogue box 'SearchÿElements'. Here you find an overview over the available ANX formulas. In the list, all ANX formulas for which entries were stored in the database are displayed. The column 'ANX' contains the symbol and the column 'Count' contains the number of corresponding entries in the database. The list is sorted alphabetically according to ANX formulas. With the action button 'Sort', you can sort the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. É Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby, the currently focussed symbol is transferred from the list to the input line for the ANX formula. dº'@ Dialogue box 'Element Count' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ã This dialogue box is accessed with the 'Quest button' right next to the input line for the 'Element Count' SearchÿElements'. It gives you an overview over the available 'Element Counts' and their distribution in the database. c In the selection list, the column 'ELC' contains the value and the column 'Count' contains the number of corresponding entries in the database. The list is sorted according to element counts. With the action button 'Sort', you can sort the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. ^ Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. d'> Dialogue box 'Space Groups' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß ø This dialogue box is accessed with the 'Quest button', right next to the input line for the spaceÿgroupÿsymbol of the dialogue box 'SearchÿSymmetry'. It gives you an overview over the available space groups and their distribution in the database. m In the selection list, you find all space group symbols for which entries have been stored in the database: ½ No space group number Symbol Hermann-Mauguin symbol System crystalÿsystem Wyck number of Wyckoff positions for the pertinent space group Count number of entries The button 'Sort' causes the list to be sorted alphabetically according to space group symbols. Renewed pressing sorts the list according to the most frequent entries in the database. Finally, pressing the button again sorts the list according to the space group number. Ü Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby, the currently focussed space group symbol is transferred from the list to the input line for the space group symbol. êœkÄßð'D Dialogue box 'Crystal Classes' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß õ This dialogue box is accessed with the 'Quest button' right next to the input line for the crystalÿclass of the dialogue box 'SearchÿSymmetry'. It gives you an overview over the available crystal classes and their distribution in the database. r In the selection list, you find all crystal class symbols for which entries have been stored in the database. Next to the number of the crystal class (according to the International Tables of X-Ray Crystallography), you find the 'Hermann-Mauguin'symbols, the 'Schoenflies' symbols, and the column 'Count' containing the number of corresponding entries in the database. Ø Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby, the currently focused crystal class symbol is transferred from the list to the input line for the crystal class. ì¡ kÄ'B Dialogue box 'Pearson Symbol' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ÷ This dialogue box is accessed with the 'Quest button', right next to the input line for the Pearson-Symbol of the dialogue box 'SearchÿSymmetry'. It gives you an overview over the available Pearson symbols and their distribution in the database. ¼ In the selection list, you find all Pearson symbols for which entries have been stored in the database. The column 'Symbol' contains the symbol, and the column 'Count' contains the number of corresponding entries in the database. The list is sorted alphabetically according to Pearson symbols. The action button 'Sort' sorts the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. Ó Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed Pearson symbol is transferred from the list to the input line for the Pearson symbol. í kÄ'> Dialogue box 'Laue Classes' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßß ø This dialogue box is accessed with the 'Quest button' right next to the input line for the Laueÿclassesÿsymbol of the dialogue box 'SearchÿSymmetry'. It gives you an overview over the available Laue classes and their distribution in the database. ä In the selection list, you find all Laue class symbols for which entries are stored in the database. The column 'Symbol' contains the symbol, and the column 'Count' contains the number of corresponding entries in the database. È Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby, the currently focussed symbol is transferred from the list to the input line for the Laue class. î›kÄ'G Dialogue box 'Wyckoff positions' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ¶ This dialogue box is accessed with the 'Quest button' right next to the input line for the Wyckoffÿpositions of the dialogue box 'SearchÿSymmetry'. It gives you an overview over the available (non-standard) 'Wyckoff sequences' of a given space group symbol and their distribution in the database. The column 'Sequence' contains the 'Wyckoff sequence', and the column 'Count' contains the number of corresponding entries in the database. Ð Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed sequence is transferred from the list to the input line for the Wyckoff positions. ï¤kË'4 Dialogue box 'Authors' Ü ßßßßßßßßßßßßßßßßßßßßßßß 2 This dialogue box is accessed with the 'Quest button' right next to the input line for the author in the dialogue box 'SearchÿBibliographicÿData'. It gives you an overview over the available authors (column 'Name') and their distribution in the database (column 'Count': number of corresponding entries). › Because of the large number of authors, you will find only authors with a common first letter of the last name in the selection list. This letter can be changed with the help of the action button located below and to the right: The button with the arrow directed to the right () selects the next letter; the button with the arrow directed to the left () selects the previous letter. ê Clicking on the small input line beyond the selection list, deleting the default letter with the , entering the desired letter, and then activating the button with the asterisk (*), directly selects the appropriate list. # If you are searching for a particular name, first focus on the list (green cursor bar visible) and enter the name, character after character, while pressing the shift key. The cursor of the list then jumps to each first entry that possesses the entered letters at the appropriate position. Î Exit this dialogue by pressing or by clicking on the closure box or by using the 'OK' button. Thereby, the currently focused name is transferred from the list into the input line for the author name |'! ÚÄÄÄÄÄÄÜ ³ <- Û ÀÜÜÜÜÜÜÛ q This button replaces the current name list with another list, whose entries start with the next smaller letter. '! ÚÄÄÄÄÄÄÜ ³ -> Û ÀÜÜÜÜÜÜÛ p This button replaces the current name list with another list, whose entries start with the next bigger letter. ' ÚÄÄÄÄÄÜ ³ * Û ÀÜÜÜÜÜÛ } This button replaces the current name list with another list, whose entries start with the letter shown in the input field. 'IGive the starting letter for the current name list and press button '*'. '6 Dialogue box 'Journals' Ü ßßßßßßßßßßßßßßßßßßßßßßßß – This dialogue box is accessed with the 'Quest button' right next to the input line 'CODEN' or 'Title' in the dialogue box 'FindÿBibliographicÿData'. In the selection list you will find all journals for which entries have been stored in the database. The column 'CODEN' contains the CODEN symbol, the column 'Title' contains the journal titles and the column 'Count' contains the number of corresponding entries in the database. Ú In order to find a particular CODEN (or title) more rapidly, you type a text fragment from the CODEN (or title) on the input line 'Search Title' and then press the 'First' button. If a journal title with the corresponding text fragment is found, the green cursor bar jumps to the first title in question, otherwise, an error message will appear. In case the first title is not desired, press the 'Next' button, and the green cursor bar jumps to the next appropriate title. ‹ The 'OK' switch within the selection list immediately transfers the CODEN (or title) marked with a green bar to the pertinent input line. _ **NOTE** concerning the input line 'Title' within the dialogue box 'Find Bibliographic Data': P It is also possible to use the 'OK' switch after entering a text fragment on the input line 'Search Title'. However, this is only useful if a text fragment from a journal title should be transferred to the input line 'Title'. Then the program generates a subset, where all entries containing the specified text fragment are collected. e Exit this dialogue by pressing or by clicking on the closure box or by using the 'OK' button. |³': Input line 'Search title' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßß O ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ ___________________ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÙ } This input line is a constituent of the dialogue box 'Journals'. Enter the desired text and press button 'First' or 'Next'. ¦Á'* ÚÄÄÄÄÄÄÄÄÄÜ ³ First Û ÀÜÜÜÜÜÜÜÜÜÛ ‡ This button is a constituent of the dialogue box 'Journals'. It looks for the first appearance of a given title fragment in the list. ¦^'' ÚÄÄÄÄÄÄÄÄÜ ³ Next Û ÀÜÜÜÜÜÜÜÜÛ † This button is a constituent of the dialogue box 'Journals'. It looks for the next appearance of a given title fragment in the list. ¦['4 Dialogue box 'Year(s)' Ü ßßßßßßßßßßßßßßßßßßßßßßß ¡ This dialogue box is accessed with the 'Quest button' right next to the input line for the publication year(s) in the dialogue box 'SearchÿBibliographicÿData'. Á It lists all years in which entries have been stored in the database. The column 'Year' contains the year, and the column 'Count' contains the number of corresponding entries in the database. ^ Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. |º'6 Dialogue box 'Minerals' Ü ßßßßßßßßßßßßßßßßßßßßßßßß . This dialogue box is accessed with the 'Quest button' right next to the input line for the mineral name in the dialogue box 'SearchÿMineralÿName'. It gives you an overview over all mineral names (column 'Name') and their distribution in the database (column 'Count': number of corresponding entries). t Because of the large number of mineral names, only names with a common first letter appear in the list. The letter can be changed with the help of the action button at the lower right: The button with the arrow directed to the right () selects the next letter, and the button with the arrow directed to the left () selects the previous letter. ê Clicking on the small input line beyond the selection list, deleting the default letter with the , entering the desired letter, and then activating the button with the asterisk (*), directly selects the appropriate list. # If you are searching for a particular name, first focus on the list (green cursor bar visible) and enter the name, character after character, while pressing the . The green cursor bar then jumps to each first entry that possesses the desired letters at the appropriate position. N **NOTE**: For more information about modifications and variants, see manual. È Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed name is transferred from the list to the input line for the mineral name. }µ'4 Dialogue box 'Remarks' Ü ßßßßßßßßßßßßßßßßßßßßßßß ¾ This dialogue box is accessed with the 'Quest button' of the dialogue box 'SearchÿStandardÿRemarks'. It gives you an overview over available remarks and their distribution in the database. In the selection list, you find all remarks for which entries have been stored in the database. The column 'Remark' contains the symbol, and the column 'Count' contains the number of corresponding entries in the database. Renewed pressing of the button reverses the sorting. ^ Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. ƒ'6 Dialogue box 'R values' Ü ßßßßßßßßßßßßßßßßßßßßßßßß “ This window is accessed with the 'Quest button' in the dialogue box 'SearchÿRÿvalues. It gives you several R value ranges (column 'Value range') for which entries have been stored in the database (column 'Count': number of corresponding entries). With the button 'Sort' you can sort the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. Æ Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed value range is transferred from the list to the input line for R values. ‚}'< Dialogue box 'Cell volume' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßß ¬ This window is accessed with the 'Quest button' in the dialogue box 'SearchÿCrystalÿData. The selection list gives you several value ranges (column 'Volume of unit cell') for which entries have been stored in the database (column 'Count': number of corresponding entries). With the button 'Sort' you can sort the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. Ä Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed value range is transferred from the list to the input for cell volume. ~ƒ'@ Dialogue box 'Formula units' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßß b This dialogue box is accessed with the 'Quest button' in the dialogue box 'SearchÿCrystalÿData'. ˆ The selection list gives you all Z values for which entries have been stored in the database. The column 'Number of formula units' contains the number, and the column 'Count' contains the number of corresponding entries in the database. With the button 'Sort' you can sort the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. À Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed value is transferred from the list to the input line for Z values. ~'8 Dialogue box 'Distances' Ü ßßßßßßßßßßßßßßßßßßßßßßßßß à This dialogue box is accessed with the 'Quest button' in the dialogue box 'SearchÿCrystalÿData. It gives you an overview over the distribution of the interatomic distances for a desired element combination in the database. ¹ The selection list gives you several value ranges (column 'Minimum distance ()') for which entries have been stored in the database (column 'Count': number of corresponding entries). Ï Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed value range is transferred from the list to the input line for minimum distances. ~…'d Dialogue box 'Recording date' or 'Last update' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß This dialogue box is accessed with the 'Quest button' in the dialogue box 'SearchÿAcquisitionÿData. In the selection list you find all dates for which entries have been stored in the database. The column 'Date' contains the dates of recording/ last update, and the column 'Count' contains the number of corresponding entries. The list is sorted according to dates. With the button 'Sort' you can sort the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. Æ Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed date is transferred from the list to the input line of the dialogue box. „±': Dialogue box 'Test Codes' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßß Å This dialogue box is accessed with the 'Quest button' in the dialogue box 'SearchÿAcquisitionÿData'. It gives you an overview over the so-called testÿcodes and their distribution in the database. v The selection list gives all test codes for which entries have been stored in the database. The column 'Code' contains the test code, and the column 'Count' contains the number of corresponding entries in the database. With the button 'Sort' you can sort the list according to the most frequent entries in the database. Renewed pressing of the button reverses the sorting. Á Exit this dialogue by pressing , clicking on the closure box, or using the 'OK' button. Thereby the currently focussed code is transferred from the list to the input line for test codes. „‡áÍ '' ÚÄÄÄÄÄÄÄÄÜ ³ Help Û ÀÜÜÜÜÜÜÜÜÛ J This button activates a screen with explanations about the dialogue box. '- ÚÄÄÄÄÄÄÄÄÄÄÜ ³ Cancel Û ÀÜÜÜÜÜÜÜÜÜÜÛ N If you choose 'Cancel', nothing is changed, and the dialogue box disappears. '! ÚÄÄÄÄÄÄÜ ³ OK Û ÀÜÜÜÜÜÜÛ F With 'OK' all changes are accepted, and the dialogue box disappears. '' ÚÄÄÄÄÄÄÄÄÜ ³ Done Û ÀÜÜÜÜÜÜÜÜÛ J With 'Done' the dialogue is terminated, and the dialogue box disappears. '' ÚÄÄÄÄÄÄÄÄÜ ³ Stop Û ÀÜÜÜÜÜÜÜÜÛ . Use 'Stop' to interrupt the current process. '' ÚÄÄÄÄÄÄÄÄÜ ³ Sort Û ÀÜÜÜÜÜÜÜÜÛ „ This button sorts the list according to special criteria, each of them defined in the 'help' texts of the pertinent 'Quest boxes'. '* ÚÄÄÄÄÄÄÄÄÄÜ ³ Print Û ÀÜÜÜÜÜÜÜÜÜÛ M This button calls on the Print-Manager to print the contents of the window. '' ÚÄÄÄÄÄÄÄÄÜ ³ Take Û ÀÜÜÜÜÜÜÜÜÛ z With 'TAKE' the marked entries in a table are taken in order to create a new subset containing only the desired entries. ''''''''''''''''''''''''''''''' File window Ü ßßßßßßßßßßßß N This window displays the contents of a text file. Use cursor keys to scroll. ; Use for scrolling. closes the window. ' v Dialogue box 'Calculate Interatomic Distances & Angles' Ü ßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßß ô This dialogue box is accessed by means of the menu item 'Distances/Angles' of the Calc menu. It can only be activated AFTER focussing an entry in the 'tabular format' (green cursor bar is decisive), or focussing an entry in the 'mask format'. ’ With the help of two element lists ('From' and 'To'), the elements whose distances/angles from each other are to be calculated are marked first. Å ÚÄÄscroll bar ÚÄÄÄÄÄÄÄÄÄÄÄ¿ ³ O -2 ³ ³ Fe +2 ±³ <- marked ³ Fe +3 þ³ element (oxidation state is taken into account) ³ S +6 ±³ ³ ³ ÀÄÄÄÄÄÄÄÄÄÄÄÙ Focus on the respective list via the key combination or or by clicking on the label above the list. Then focus on the elements to be marked with the cursor keys or the scroll bar and mark the focused element with a double mouse click, , or 'Mark' button. ÚÄÄÄÄÄÄÄÄÄÄ¿ DMin ³ ________ ³ minimum interatomic distance DMax ³ ________ ³ maximum interatomic distance ÀÄÄÄÄÄÄÄÄÄÄÙ . In the input lines 'DMin' and 'DMax', you specify the boundary values for the interatomic distances to be shown. The switch field 'Unit' lets you decide whether the 'DMin/DMax' values are to be based on 'absolute' values (in ) or relative to the 'Ionic radii' (IR) stored in the system (see manual). M Start the calculation with the appropriate buttons for distances or angles. õ The calculated distances/angles for the pertinent entry are displayed in the 'Result' window. If you focus on this window (by means of or by a mouse click on it), a scroll bar appears at the right margin, which allows to view the list. c ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ Atom1 : Atom2 ³ Distance³ ³ : Atom2 ³ Distance³ ³ ... { ÚÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄÄ¿ ³ Atom1 : Atom2 / Atom3 ³ Angle ³ ³ : Atom2 / Atom3 ³ Angle ³ ³ ... † By mouse clicking on the 'Print' option in the status line, you can print out the list of distances/angles or write it into a file. 0 Exit this dialogue box with or 'Quit'. 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