
Crystals ManualChapter 4: Initial Data Input
4.1: Scope of the Initial Data Input section.The areas covered are: Abbreviated startup command QUICKSTART Input of the cell parameters LIST 1 Input of the unit cell parameter errors LIST 31 Input of the space group symmetry information SPACEGROUP Alternative input of the symmetry information LIST 2 Input of molecular contents COMPOSITION Input of the atomic scattering factors LIST 3 Input of the contents of the unit cell LIST 29 Input of the crystal and data collection details LIST 13 Input of general crystallographic data LIST 30 4.2: Abbreviated startup command  QUICKSTARTThe instruction QUICKSTART is provided to assist in migration from other systems to CRYSTALS. It requires that data reduction has already been done or that a simple 4circle Lp correction be suitable, and that the reflection data are available in a fixed format file with one reflection per line. This instruction expands the given data into standard CRYSTALS lists, as described elsewhere in the manuals. The user is free to overwrite LISTS created by QUICKSTART by entering new LISTS manually. \QUICKSTART SPACEGROUP SYMBOL= CONTENTS FORMULA= FILE NAME= FORMAT EXPRESSION= DATA WAVELENGTH= REFLECTIONS= RATIO= CELL A= B= C= ALPHA= BETA= GAMMA= END \QUICKSTART SPACEGROUP P 21/n CONTENT C 6 H 4 N O 2 CL FILE CRDIR:REFLECT.DAT FORMAT (3F3.0, 2X, 2F8.2) DATA 1.5418 CELL 10.2 12.56 4.1 BETA=113.7 END \QUICKSTART None of the directives may be omitted, though some parameters do have default values. CONTINUE cards may not be used. SPACEGROUP SYMBOL= This directive generates symmetry information from the spacegroup symbol.
The syntax is exactly as describe for the Instruction SPACEGROUP, given
later.
There is no default for the symbol.
This directive takes the contents of the UNIT CELL (cf LIST 29)
and generates scattering factors (LIST 3) and elemental properties (LIST 29).
'element name' 'number of atoms'. The items in the list must be separated by at least one space. The
number
of atoms may be fractional or may be omitted, when they default to 1.0.
This directive associates the file containing the reflections with
the program. The special name 'COMMANDS' causes reflection data to be read
from the command stream. The reflections MUST then be terminated with an
'h' value of 512, otherwise the endoffile is sufficient.
This directive controls the reading of the reflection list. The reflection file must contain the following items in the order given. Only one reflection is permitted per line. See \LIST 6 for more flexible input. h k l F and optionally sigma(F)
F and sigma(F) may be replaced by I or Fsquared.
FOBS  Default, indicating F values being input. FSQUARED  Indicating F squared values being input. I  Indicating intensity values being input. If REFLECTIONS equals I, then an Lp correction is done assuming four circle
geometry.
4.3: Input of the cell parameters  LIST 1Either the real cell parameters or the reciprocal cell parameters may be input and the three angles be given in degrees or as their cosines. A mixed form, containing both angles and cosines is not allowed. \LIST 1 REAL A= B= C= ALPHA= BETA= GAMMA= END \LIST 1 REAL 14.6 14.6 23.7 GAMMA=120 END \LIST 1 REAL A= B= C= ALPHA= BETA= GAMMA= This directive introduces the real cell parameters.
If this directive is present, the directive RECIPROCAL
will lead to an input error, and no new LIST 1 will be generated.
4.4: Printing the cell parameters\PRINT 1 This instruction lists the cell parameters, and all the other information derived from them which is stored in LIST 1. The interaxial angles are stored in radians in LIST 1, and printed as such. There is no instruction to punch LIST 1.
4.5: Input of the unit cell parameter errors  LIST 31This list contains the variancecovariance matrix of the unit cell parameters. The input consists of a multiplier which is applied to all input parameters, followed by the upper triangle of the variancecovariance matrix (21 Numbers). The units for the angles MUST be radians and those for the cell lengths are Angstroms. If you only have the parameter e.s.d's, input the square of these for V(11), V(22) etc. \LIST 31 AMULT VALUE= MATRIX V(11)= V(12)= .. V(16)= .. V(22)= .. V(26)= .. V(66)= END \LIST 31 \ the values of the input matrix are to be multiplied \ by 0.000001 \ the cell is trigonal, \ with errors of 0.002 along 'a' and 'b', and 0.004 along 'c' AMULT 0.000001 MATRIX 4 4 1 0 0 0 CONT 4 1 0 0 0 CONT 16 0 0 0 CONT 0 0 0 CONT 0 0 CONT 0 END \LIST 31 AMULT VALUE= This directive gives the value by which all the subsequent terms
are to be multiplied, and has a default of 1.0.
This directive is used to read in the variancecovariance matrix.
4.6: Printing the cell variancecovariance matrix\PRINT 31 This prints list 31. There is no instruction for punching LIST 31.
4.7: Space Group input  \SPACEGROUP\SPACEGROUP SYMBOL EXPRESSION= AXIS UNIQUE= END \ Input the symbol for a cubic spacegroup \SPACEGROUP SYMBOL F d 3 m END \SPACEGROUP SYMBOL EXPRESSION= This directive is used to specify the space group symbol.
Use P 21 3 rather than P 213, P2 1 3, or P2 13 Failure to put spaces in the correct place in the symbol will lead to misinterpretation. Rhombohedral cells are always assumed to be on hexagonal indexing.
This directive specifies the unique
axis orientation for
monoclinic spacegroups where the symbol specified
contains only one axis symbol (short symbol). In other cases any information
specified with this directive is ignored.
A B C GENERATE  the default value. When UNIQUE has the value A, B, or C the program uses the 'a',
'b', or 'c' axis respectively as the unique axis.
When UNIQUE
has the value GENERATE, the program will attempt to select the
unique axis on the basis of the cell parameters currently stored in
LIST 1. If this is not possible, because the angles in LIST 1
are all close too 90 degrees or there is no valid cell parameter
information, the program will assume that the unique axis is
'b'.
Futher examples. \LIST 1 REAL 10.2 11.3 14.1 88.3 90 90 END \ Input symmetry  the program will automatically select 'a' as the \ unique axis \SPACEGROUP SYMBOL P 21/M END \ Explicitly specify 'c' unique. \SPACEGROUP SYMBOL P 1 1 21/M END \ \ Explicitly specify 'c' unique. \SPACEGROUP SYMBOL P 21/M AXIS UNIQUE=C END 4.8: Input of the symmetry data  LIST 2This list enables the user to specify explicitly the symmety operators to be used. They need not comply to any standard convention. The only check made is to ensure that the determinant is not zero. See \SPACEGROUP for alternaive input. \LIST 2 CELL NSYMMETRIES= LATTICE= CENTRIC= SYMMETRY X= Y= Z= SPACEGROUP LATTICE= AAXIS= BAXIS= CAXIS= CLASS NAME= END \ the space group is B2/b \LIST 2 CELL NSYM= 2, LATTICE = B SYM X, Y, Z SYM X, Y + 1/2,  Z SPACEGROUP B 1 1 2/B CLASS MONOCLINIC END The CELL directive defines the Bravais lattice type, the number of equivalent positions to be input, and whether the cell is centric or acentric. The equivalent positions are defined on SYMMETRY cards, which contain one equivalent position each, and must follow the CELL card. The equivalent positions input should not include those related by a centre of symmetry if the lattice is defined as centric, and should not include those related by nonprimitive lattice translations if the correct Bravais lattice type is given. Positions generated by the last two operations are computed by the system. The unit matrix, defining x, y, z, MUST ALWAYS be input. If a centric cell is used in a setting which does not place the centre at the origin, then ALL the operators must be given and the cell be treated as noncentric. This will of course increase the time for structure factor calculations. Rhombohedral cells can be treated in two ways. If used with
rhombohedral indexing (a=b=c, alpha=beta=gamma), the lattice type is P,
primitive.
If used with hexagonal indexing, the lattice type is R.
P  The default value. I R F A B C CENTRIC= This parameter defines whether the cell is centric or acentric, and must take one of the values : NO YES  The default value. SYMMETRY X= Y= Z= This card is repeated NSYMMETRIES times, and each separate occurrence defines one equivalent position in the unit cell. The parameter keywords X , Y and Z are normally omitted on this directive card, and the equivalent position typed up exactly as given in international tables. The expressions may contain any of the following : +X or X +Y or Y +Z or Z + or  a fractional shift. The fractional shift may be represented by one number divided by another (e.g. 1/2 or 1/3) or by a true fraction (0.5 or 0.33333...). Apart from terminating text, spaces are optional and ignored. The terms for the new x, y and z must be separated by a comma (,) , and the whole expression may be terminated by ; if required. SPACEGROUP LATTICE= AAXIS= BAXIS= CAXIS= This card inputs the space group symbol, and is optional for the correct working of CRYSTALS. However, some foreign programs need the symbol as input data, and they will extract it from this record. The keywords LATTICE, AAXIS etc are normally omitted, and the full space group symbol given with spaces between the operators, e.g. SPACEGROUP P 1 21/C 1 CLASS NAME= This card inputs the crystal class. It is not used by CRYSTALS, but is required for cif files. 4.9: Printing the symmetry information\PRINT 2 This prints LIST 2. There is no instruction for punching LIST 2.
Futher examples. \ THE SPACE GROUP IS P1BAR. \LIST 2 CELL NSYM= 1 SYM X, Y, Z SPACEGROUP P 1 END \ THE SPACE GROUP IS P 321 \LIST 2 CELL CENTRIC= NO, NSYM= 6 SYM X, Y, Z SYM Y, XY, Z SYM YX, X, Z SYM Y, X, Z SYM X, YX, Z SYM XY, Y, Z \ THE SPACE GROUP IS P 6122 (note alternative notation for fractions) \LIST 2 CELL NSYM= 12, CENTRIC= NO SYM X,Y,Z SYM X , Y ,Z+.5 SYM +Y, +X,1/3Z SYM Y,X,5/6Z SYM Y, XY, .333333333+Z SYM Y, YX, Z+10/12 SYM X, YX, 4/6Z SYM X, XY, 1/6Z SYM YX, X, Z+4/6 SYM XY, X, Z+1/6 SYM XY, Y, Z SYM YX, Y , Z+.5 SPACEGROUP P 61 2 2 END 4.10: Input of molecular composition \COMPOSITIONThis instruction takes the contents of the asymmetric unit, searches the specified data files for required values, and then internally creates normal scattering factors (LIST 3) and elemental properties (LIST 29). _{BNOTE _{BLISTS _{B1 _{Band _{B13 _{Bmust _{Bhave _{Bbeen _{Binput _{Bbeforehand. \COMPOSITION CONTENTS FORMULA= SCATTERING FILE= PROPERTIES FILE= END \COMPOSITION CONTENT C 6 H 5 N O 2.5 CL SCATTERING CRSCP:SCATT.DAT PROPERTIES CRSCP:PROPERTIES.DAT END \COMPOSITION There are three directives, none of which have default values.
'element TYPE' 'number of atoms'. The items in the list MUST be separated by at least one space. The number of atoms may be omitted, when they default to 1.0, and may be fractional. The element TYPE must conform to the TYPE conventions described in the General Introduction. SCATTERING FILE= This directive gives the name of the file to be searched for scattering factors, and must conform to the syntax of the computing system. A file CRSCP:SCATT.DAT is provided for some implementations, and contains all the scattering factors listed in Volume IV, International Tables. PROPERTIES FILE= This directive gives the name of the file to be searched for elemental properties, and must conform to the syntax of the computing system. A file CRSCP:PROPERTIES.DAT is provided for some implementations, and contains values gleaned from various sources. The file contains references. 4.11: Input of the atomic scattering factors  \LIST 3This list contains the scattering factors that are to be used for each atomic species that may appear in the atomic parameter list (LIST 5  see the section of the user guide on Atom and Element names). \LIST 3 READ NSCATTERERS= SCATTERING TYPE= F'= F''= A(1)= B(1)= A(2)= . . . B(4)= C= END \LIST 3 READ 2 SCATT C 0 0 CONT 1.93019 12.7188 1.87812 28.6498 1.57415 0.59645 CONT 0.37108 65.0337 0.24637 SCATT S 0.35 0.86 7.18742 1.43280 5.88671 0.02865 CONT 5.15858 22.1101 1.64403 55.4561 CONT 3.87732 END The scattering factor of an atom in LIST 5 is determined by its TYPE, an entry for which must exist in LIST 3. The form factor is calculated analytically at each value of sin(theta)/lambda, s , from the relationship : f = sum[a(i)*exp(b(i)*s*s)] + c i=1 to 4. The coefficients a(1) to a(4), b(1) to b(4) and c and the real and imaginary parts of the anomalous dispersion correction are input for each element TYPE. \LIST 3 This is the normal calling instruction for the input of LIST 3.
For neutrons, all the A(i) and B(i) are set to zero, and C is set to the scattering length. 4.12: Printing the scattering factors\PRINT 3 This prints list 3. There is no instruction for punching LIST 3.
4.13: Input of the crystal and data collection details  LIST 13LIST 13 contains two different sorts of information. The CRYSTAL directive gives information about the crystal. Other directives contain details of the way the data were collected. If no LIST 13 has been input and one is required, a default list is generated. \LIST 13 CRYSTAL FRIEDELPAIRS= TWINNED= SPREAD= DIFFRACTION GEOMETRY= RADIATION= CONDITIONS WAVELENGTH= THETA(1)= THETA(2)= CONSTANTS . . MATRIX R(1)= R(2)= R(3)= . . . R(9)= TWO H= K= L= THETA= OMEGA= CHI= PHI= KAPPA= PSI= THREE H= K= L= THETA= OMEGA= CHI= PHI= KAPPA= PSI= REAL COMPONENTS= H= K= L= ANGLES= RECIPROCAL COMPONENTS= H= K= L= ANGLES= AXIS H= K= L= \LIST 13 DIFF GEOM= CAD4 COND WAVE= .7107 MATRIX END \LIST 13 This directive describes properties that relate to the whole
crystal.
YES  default value. NO TWINNED= This parameter indicates whether the structure is twinned or not. NO  Default value. YES SPREAD= This parameter defines the type of mosaic spread in the crystal. This information is used during the calculation of an extinction correction. GAUSSIAN  Default value. Suitable for Xrays LORENTZIAN  Suitable for Neutrons DIFFRACTION GEOMETRY= RADIATION= This directive defines the experimental conditions used to
collect the data.
NORMAL  Normal beam Weissenberg geometry. EQUI  Equiinclination Weissenberg geometry. ANTI  Antiequiinclination Weissenberg geometry. PRECESSION CAD4  Nonius CAD4 diffractometer, Eulerian angles. KAPPA  Nonius CAD4 in kappa geometry. ROLLETT  Abstract machine, see page 28 , Computing Methods in Crystallography. Y290  HilgerWatts Y290 4Circle diffractometer. NONE  Default. RADIATION= This parameter defines the type of radiation used to collect the data. XRAYS  Default value NEUTRONS CONDITIONS WAVELENGTH= THETA(1)= THETA(2)= CONSTANTS . . This directive describes the conditions that were used when the data were collected. CONSTANTS is short for four constants. CONSTANT(1)= CONSTANT(2)= CONSTANT(3)= CONSTANT(4)= WAVELENGTH= This defines the wavelength of the radiation used to collect the data. If omitted, a default value of 0.710685 is assumed,(Mo kalpha). THETA(1)= This defines the Bragg angle of the monochromator. If omitted, a default of 6.05 is assumed, indicating that a monochromator was used with Mo radiation THETA(2)= This defines the angle between the plane of the monochromator and the diffracting planes of the crystal. If this parameter is omitted, a default value of 90 is assumed. This value is not used if THETA(1) is zero. Since the angle THETA(2) is fixed, the Lp correction computed using these constants is correct only for experiments where THETA(2) is a constant. This is true for equatorial geometry experiments, but is not true for equipment that uses Weissenberg or precession geometry. CONSTANT(1)= CONSTANT(2)= CONSTANT(3)= CONSTANT(4)= These four parameters are used to input fundamental constants for the diffractometer used to collect the data. How many of the constants, and what values they should have are determined by the equipment and its setting. To determine the values required, consult your local diffractometer expert. The default values for c(1), c(2) and c(3) are the Nonius CAD4 GONCON constants, and c(4) is the theta value for the change from bisecting to fixed chi mode (and has a value of 90 degrees). These constants are important when machine geometry dependent calculations are made  for example, absorption corrections. The defaults are correct for the Oxford CAD4 on 13 October 1980 MATRIX R(1)= R(2)= R(3)= . . . R(9)= This directive is used to input the orientation matrix directly.
If this directive is input, the directives TWO , THREE , REAL ,
and RECIPROCAL may not be used.
This directive is normally used for diffractometer collected data.
This directive is used to input the setting details
required to define a diffractometer orientation matrix from
two reflections.
The details for the two reflections must be input on separate
directives, so that this directive must be repeated twice.
This directive may only be input when the GEOMETRY on the
DIFFRACTION card is Y290 or CAD4 .
If this directive is input, the directives THREE , REAL ,
RECIPROCAL , and MATRIX may not be used.
The reflections should be given in the same order as
in the original experiment.
This directive is used to input the setting details
required to define a diffractometer orientation matrix from
three reflections.
The details for the three reflections must be input on separate
directives, so that this directive must be repeated three times.
This directive may only be input when the GEOMETRY on the
DIFFRACTION card is Y290 or CAD4 .
If this directive is input, the directives TWO , REAL ,
RECIPROCAL , and MATRIX may not be used.
This directive is used to define the axis about which data were
collected in Weissenberg geometry.
This directive may only be given when the GEOMETRY on the
DIFFRACTION card is one of NORMAL , EQUI or ANTI .
4.14: Printing the expermental conditions, LIST 13\PRINT 13 This prints list 13. There is no instruction for punching LIST 13.
4.15: Input of the contents of the asymmetric unit  LIST 29To perform calculations based on elemental properties, such as Sim weighting for Fourier maps, connectivity calculations, absorption and density calculations, it is necessary to input the numbers and prorerties of the elements in the cell. This information is stored in LIST 29. \LIST 29 READ NELEMENT= ELEMENT TYPE= COVALENT= VANDERWAALS= IONIC= NUMBER= MUA= WEIGHT= END \LIST 29 READ NELEMENT=4 ELEMENT MO NUM=0 .5 ELEMENT S NUM=2 ELEMENT O NUM=3 ELEMENT C NUM=10 END \LIST 29 READ NELEMENT= ELEMENT This must be set to the number of atomic species in the asymmetric unit, and consequently the number of ELEMENT cards that must follow. If this directive is omitted, a default value of one is assumed for NELEMENT and a default inserted from the COMMAND file ELEMENT TYPE= COVALENT= VANDERWAALS= IONIC= NUMBER= MUA= WEIGHT= Each ELEMENT card provides the information about that atomic species in the asymmetric unit. TYPE= The element TYPE must conform to the TYPE conventions described in the General Introduction. The default value for this parameter is taken from the COMMAND file. When LIST 29 is used for Simm weighting, the TYPE is compared with the TYPEs stored in LIST 3 to determine the scattering factor of the given species. COVALENT= VANDERWAALS= IONIC= The radii used during geometry calculations, with a default values set in the COMMAND file. The covalent radius is incremented by 0.1 A for distance contacts, and used for defining restraint targets (see \DISTANCES). The van der Waals radius is incremented by .25A for finding nonbonded contacts, and used for defining energy restraints The ionic radius may be used during geometry calculations. NUMBER= This parameter gives the number of atoms of the given type in the asymmetric unit. This number can be rfactional, depending on the number of atoms in the cell and whether they occupy special positions, and whether they are disordered. MUA= This is the atomic absorption coefficient x10**(23) /cm as in INT TAB VOL III. Note that in Vol IV the units are x10**(24). Take care to ensure that the coefficients are appropriate for the wavelength used. WEIGHT This is the Atomic weight 4.16: Printing the contents of the asymmetric unit, LIST 29\PRINT 29 This prints list 29. There is no instruction for punching LIST 29.
4.17: Input of General Crystallographic Data  LIST 30This list holds general crystallographic information for later inclusion in the cif file. CRYSTALS contains no facilities for editing this list  inputting a new LIST 30 over writes any existing vesion. However, some CRYSTALS commands update LIST 30 as an analysis proceeds. \LIST 30 DATRED NREFMES= NREFMERG= RMERGE= NREFFRIED= RMERGFRIED= CONDITIONS MINSIZE= MEDSIZE= MAXSIZE= NORIENT= CONTINUE THORIENTMIN= THORIENTMAX= TEMPERATURE= STANDARDS= DECAY= SCANMODE= CONTINUE INTERVAL= COUNT= REFINEMENT R= RW= NPARAM= MAXPARAM= S= DELRHOMIN= DELRHOMAX= CONTINUE RMSSHIFT= NREFUSED= FMINFUNC= RESTMINFUN= TOTALMINFUN= COEFFICIENT= INDEXRANGE HMIN= HMAX= KMIN= KMAX= LMIN= LMAX= THETAMIN= THETAMAX= ABSORPTION PSIMIN= PSIMAX= THETAMIN= THETAMAX= EMPMIN= EMPMAX= CONTINUE DIFABSMIN= DIFABSMAX= ABSTYPE= GENERAL DOBS= DCALC= F000= MU= MOLWT= FLACK= ESD= COLOUR SHAPE END \LIST 30 CONDITIONS MINSIZE=.1 MEDSIZE=.3 MAXSIZE=.8 NORIENT=25 CONTINUE THORIENTMIN=15.0 THORIENTMAX=25.0 CONTINUE TEMPERATURE=293 STANDARDS=3 DECAY=.05 SCANMODE=2THETA/OMEGA INDEXRANGE HMIN=12 HMAX=12 KMIN=13 KMAX=13 LMIN=1 LMAX=19 COLOUR RED SHAPE PRISM END \LIST 30 DATRED NREFMES= NREFMERG= RMERGE= NREFFRIED= RMERGFRIED= Information about the data reduction process. NREFMES= The number of reflections actually measured in the diffraction experiment NREFMERG= Number of unique reflections remaining after merging equivalents applying Friedels Law RMERGE= Merging R factor (R int) applying Friedels Law. NREFFRIED= Number of unique reflections remaining after merging equivalents without applying Friedels Law RMERGFRIED= Merging R factor (R int) without applying Friedels Law. CONDITIONS MINSIZE= MEDSIZE= MAXSIZE= NORIENT= THORIENTMIN= THORIENTMAX= CONDITIONS (continued) TEMPERATURE= STANDARDS= DECAY= SCANMODE= CONDITIONS (continued) INTERVAL= COUNT= Information about data collection. MINSIZE= MEDSIZE= MAXSIZE= The crystal dimensions, in mm. NORIENT= Number of orientation checking reflections. THORIENTMIN= Minimum theta value for orientating reflections. THORIENTMAX= Maximum theta value for orientating reflections. TEMPERATURE= Data collection temperature, Kelvin. STANDARDS= Number of intensity control reflections. NTERVAL= Intensity control reflection interval time, minutes. Used if standards are measured at a fixed time interval COUNT= Intensity control reflection interval count. Used if standards are measured after a fixed number (count) of general reflections. DECAY= Average decay in intensity, %. SCANMODE= Data collection scan method. Options are 2THETA/OMEGA (Default) OMEGA UNKNOWN REFINEMENT R= RW= NPARAM= MAXPARAM= S= DELRHOMIN= DELRHOMAX= RMSSHIFT= REFINE (cont) NREFUSED= FMINFUNC= RESTMINFUNC= TOTALMINFUNC= COEFFICIENT= Information about the refinement procedure. R= Conventional Rfactor. RW= Hamilton weighted Rfactor. The weighted Rfactor stored in LIST 6 and LIST 30 is that computed
during a struture factor calculation. The conventional Rfactor is
updated by either an SFLS calculation or a SUMMARY of LIST 6.
F (Default) F**2 UNKNOWN INDEXRANGE HMIN= HMAX= KMIN= KMAX= LMIN= LMAX= THETAMIN= THETAMAX= Range of reflection limits during data collection. HMIN= HMAX= KMIN= KMAX= LMIN= LMAX= Minimum and maximum values of h,k and l. THETAMIN= THETAMAX= Minimum and maximum values of theta. ABSORPTION PSIMIN= PSIMAX= THETAMIN= THETAMAX= EMPMIN= EMPMAX= ABSORPTION (continued) DIFABSMIN= DIFABSMAX= ABSTYPE= Information about absorption corrections. PSIMIN= PSIMAX= Minimum and maximum psi scan corrections THETAMIN= THETAMAX= Minimum and maximum theta dependant corrections EMPMIN= EMPMAX= Minimum and maximum empirical corrections (usually combination of theta and psi). DIFABSMIN= DIFABSMAX= Minimum and maximum DIFABS type correction. ABSTYPE= Type of absorption correction. Alternatives are: NONE (default) DIFABS EMPIRICAL GENERAL DOBS= DCALC= F000= MU= MOLWT= FLACK= ESD= General information, usually provided by CRYSTALS. DOBS= DCALC= Observed density and that calculated by CRYSTALS. F000= Sum of scattering factors at theta = zero. MU= Absorption coefficient, calculated by CRYSTALS. MOLWT= Molecular weight, calculated bt CRYSTALS. FLACK= ESD= The Flack parameter and its esd, if refined. COLOUR The crystal colour. SHAPE The crystal shape. 4.18: Printing the general information, LIST 30\PRINT 30 This prints list 30. There is no instruction for punching LIST 30.
