Crystals Manual

Chapter 4: Initial Data Input

4.1: Scope of the Initial Data Input section.

4.2: Abbreviated startup command - QUICKSTART

4.3: Input of the cell parameters - LIST 1

4.4: Printing the cell parameters

4.5: Input of the unit cell parameter errors - LIST 31

4.6: Printing the cell variance-covariance matrix

4.7: Space Group input - \SPACEGROUP

4.8: Input of the symmetry data - LIST 2

4.9: Printing the symmetry information

4.10: Input of molecular composition \COMPOSITION

4.11: Input of the atomic scattering factors - \LIST 3

4.12: Printing the scattering factors

4.13: Input of the crystal and data collection details - LIST 13

4.14: Printing the expermental conditions, LIST 13

4.15: Input of the contents of the asymmetric unit - LIST 29

4.16: Printing the contents of the asymmetric unit, LIST 29

4.17: Input of General Crystallographic Data - LIST 30

4.18: Printing the general information, LIST 30

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

The 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 4-circle 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

This directive generates symmetry information from the spacegroup symbol. The syntax is exactly as describe for the Instruction SPACEGROUP, given later.
SYMBOL=

There is no default for the symbol.
 

 
CONTENTS FORMULA=

This directive takes the contents of the UNIT CELL (cf LIST 29) and generates scattering factors (LIST 3) and elemental properties (LIST 29).
FORMULA= The formula for the UNIT CELL contents (NOT ASYMMETRIC UNIT - for compatibility with SIR92) is given as a list with entries of the type

             '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.
 

 
FILE NAME=

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 end-of-file is sufficient.
NAME= The name of the file containing the reflections. The syntax of the name must conform to the computers operating system. See the IMMEDIATE command \SET FILE for case sensitive systems.
 

 
FORMAT EXPRESSION=

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 F-squared.
EXPRESSION= The expression is a normal FORTRAN format expression, including the open and close parenthesese. The descriptor 'nX' may be used to skip unwanted columns. The indices may be I or F format. There is no default expression.
 

 

 
DATA WAVELENGTH= REFLECTIONS= RATIO=
 

WAVELENGTH= The wavelength, in Angstroms, used in selecting elemental properties. The default is 0.7107.
REFLECTIONS= A keyword to indicate whether the input data is F, F-squared or I.

      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.
RATIO= The minimum ratio of I/sigma(I) to be used in selecting reflections. Default is 3.0
 

 
CELL A= B= C= ALPHA= BETA= GAMMA= The real cell parameters. The angles default to 90.0 degrees.
 

 

Either 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

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.
A=, B=, C= These parameter are the real cell lengths along the A, B and C axes. There are no default values.
ALPHA=, BETA=, GAMMA= These parameters give the real cell angles or their cosines. The default value is 90 degrees.
 

 
RECIPROCAL A*= B*= C*= ALPHA*= BETA*= GAMMA*= This directive introduces the reciprocal cell parameters. If this directive is present, the directive REAL will lead to an input error, and no new LIST 1 will be generated.
A*=, B*=, C*= These parameters are the reciprocal cell lengths.
ALPHA*=, BETA*=, GAMMA*= These parameters give the reciprocal cell angles or their cosines. The default value is 90 degrees.
 

This instruction lists the cell parameters, and all the other information derived from them which is stored in LIST 1. The inter-axial angles are stored in radians in LIST 1, and printed as such.

There is no instruction to punch LIST 1.
 

 

This list contains the variance-covariance 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 variance-covariance 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

This directive gives the value by which all the subsequent terms are to be multiplied, and has a default of 1.0.
VALUE=
 

 
MATRIX V(11)= V(12)= . . V(16)= V(22)= . . V(66)=

This directive is used to read in the variance-covariance matrix.
V(11)= V(12)= . . V(16)= V(22)= . .V(66)= V(11) is the variance of A , V(12) is the covariance of A and B , V(16) is the covariance of A and GAMMA , V(22) is the variance of B , and V(66) is the variance of GAMMA . The default values for V(11), V(22) and V(33) correspond to axis e.s.d's of .001 A, V(44), V(55) and V(66) to angle e.s.d's of .01 degree.
 

This prints list 31. There is no instruction for punching LIST 31.
 

 

 \SPACEGROUP
 SYMBOL EXPRESSION=
 AXIS UNIQUE=
 END

 \ Input the symbol for a cubic spacegroup
 \SPACEGROUP
 SYMBOL F d 3 m
 END

This directive is used to specify the space group symbol.
EXPRESSION= The value of this parameter is the text making up the spacegroup symbol. At least one space character should appear between each of the axis symbols in the spacegroup symbol. e.g.

 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.
 

 
AXIS UNIQUE=

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.
UNIQUE

      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

This 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= A-AXIS= B-AXIS= C-AXIS=
 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 non-primitive 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 non-centric. 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.
 

 
\LIST 2

 

 
CELL NSYMMETRIES= LATTICE= CENTRIC=
NSYMMETRIES= This defines the number of SYMMETRY cards that are to follow, there is no default.
LATTICE= This defines the Bravais lattice type, and must take one of the following values :
 

      P  -  The default value.
      I
      R
      F
      A
      B
      C

      NO
      YES  -  The default value.

      +X or -X
      +Y or -Y
      +Z or -Z
      + or - a fractional shift.

        SPACEGROUP P 1 21/C 1

This prints LIST 2. There is no instruction for punching LIST 2.
 

Futher examples.

 \ THE SPACE GROUP IS P1-BAR.
 \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, X-Y, Z
 SYM Y-X, -X, Z
 SYM Y, X, -Z
 SYM -X, Y-X, -Z
 SYM X-Y, -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,1/3-Z
 SYM -Y,-X,5/6-Z
 SYM -Y, X-Y, .333333333+Z
 SYM Y, Y-X, Z+10/12
 SYM -X, Y-X, 4/6-Z
 SYM X, X-Y, 1/6-Z
 SYM Y-X, -X, Z+4/6
 SYM  X-Y, X, Z+1/6
 SYM X-Y, -Y, -Z
 SYM Y-X, Y ,  -Z+.5
 SPACEGROUP P 61 2 2
 END

This 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

There are three directives, none of which have default values.
 

 
CONTENTS FORMULA=
FORMULA= The formula for the UNIT CELL (NOT ASYMMETRIC UNIT) is given as a list with entries

 'element TYPE' 'number of atoms'.

This 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

 f = sum[a(i)*exp(-b(i)*s*s)] + c       i=1 to 4.

This is the normal calling instruction for the input of LIST 3.
 

 
READ NSCATTERERS=
NSCATTERERS= This must be set to the number of atomic species to be stored in LIST 3, and thus the number of SCATTERING cards to follow. There is no default value.
 

 
SCATTERING TYPE= F'= F''= A(1)= B(1)= A(2)= . . . B(4)= C= This directive provides the form factor details for one atomic species. This directive must be repeated NSCATTERERS times.
TYPE= The element TYPE must conform to the TYPE conventions described in the General Introduction. The values used for TYPE in LIST 3 will have their counterparts in the TYPEs stored for atoms in LIST 5, and in the TYPEs stored for atomic species in LIST 29. There is no default for this parameter.
F'= F''= These define the real and imaginary parts of the anomalous dispersion correction for this atomic species at the appropriate wavelength. A default value of zero is assumed if these parameters are omitted.
A(1)= B(1=) A(2=) B(2)= A(3)= B(3)= A(4)= B(4)= C= These define the coefficients used to compute the scattering factor for this atomic species. There are no default values.

  For neutrons, all the A(i) and B(i) are set to zero, and C is set to
 the scattering length.

This prints list 3. There is no instruction for punching LIST 3.
 

LIST 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

This directive describes properties that relate to the whole crystal.
 

 

 
CRYSTAL FRIEDELPAIRS= TWINNED= SPREAD=
 

FRIEDELPAIRS= This parameter defines whether Friedel's law should be used during \SYSTEMATIC in data reduction. It should be set to NO for high accuracy or absolute structure determinations. If omitted, Friedel's law will be used.

      YES  -  default value.
      NO

      NO  -  Default value.
      YES

      GAUSSIAN  -  Default value. Suitable for X-rays
      LORENTZIAN - Suitable for Neutrons

This directive defines the experimental conditions used to collect the data.
GEOMETRY= This defines the type of data collection method used to measure the raw intensities, and determines the type of Lp correction.

      NORMAL  -  Normal beam Weissenberg geometry.
      EQUI    -  Equi-inclination Weissenberg geometry.
      ANTI    -  Anti-equi-inclination 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    -  Hilger-Watts Y290 4-Circle diffractometer.
      NONE    -  Default.

      XRAYS  -  Default value
      NEUTRONS

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)=

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.
R(1)= R(2)= R(3)= . . . R(9)= The elements of the matrix must be input in the order (1,1), (1,2), (1,3), (2,1), etc. The default is a unit diagonal matrix.
 

 
TWO H= K= L= THETA= OMEGA= CHI= PHI= KAPPA= PSI=

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.
H= K= L= These three parameters define the indices of the reflection that is to be used to calculate the orientation matrix.
THETA= OMEGA= CHI= PHI= KAPPA= PSI= These parameters define the setting angles for the reflection whose indices are given by H , K and L . There are no default values for THETA , OMEGA and PHI , and one of CHI or KAPPA must be input. The default values for CHI , KAPPA and PSI are zero.
 

 
THREE H= K= L= THETA= OMEGA= CHI= PHI= KAPPA= PSI=

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.
H= K= L= THETA= OMEGA= CHI= PHI= KAPPA= PSI= These parameters are defined as for TWO above.
 

 
REAL COMPONENTS= H= K= L= ANGLES= This directive is used to define the orientation matrix for the Nonius CAD4 diffractometer from the components of the real vector along the phi axis and the setting angles of one reflection. The items COMPONENTS and ANGLES are short for:
 

 
COMPONENT(1)= COMPONENT(2)= COMPONENT(3)=
 
and
 
THETA= OMEGA= CHI= PHI= KAPPA= PSI=
 
If this directive is input, the directives TWO , THREE , RECIPROCAL , and MATRIX may not be used. This directive may only be input when the GEOMETRY on the DIFFRACTION card is CAD4 .
COMPONENT(1)= COMPONENT(2)= COMPONENT(3)= These three parameters provide the components of the real cell vector that is parallel to the phi axis.
H K L THETA OMEGA CHI PHI KAPPA PSI These parameters are defined as in TWO above
 

 
RECIPROCAL COMPONENTS= H= K= L= ANGLES= This directive is used to define the orientation matrix for the Nonius CAD4 diffractometer from the components of the reciprocal vector along the phi axis and the setting angles of one reflection. The items COMPONENTS and ANGLES are short for:
 

 
COMPONENT(1)= COMPONENT(2)= COMPONENT(3)=
 
and
 
THETA= OMEGA= CHI= PHI= KAPPA= PSI=
 
If this directive is input, the directives TWO , THREE , REAL , and MATRIX may not be used. This directive may only be input when the GEOMETRY on the DIFFRACTION card is CAD4 .
COMPONENT(1)= COMPONENT(2)= COMPONENT(3)= These three parameters provide the components of the reciprocal cell vector that is parallel to the phi axis.
H K L THETA OMEGA CHI PHI KAPPA PSI These parameters are defined as in TWO above
 

 
AXIS H= K= L=

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 .
H= K= L= These three parameters define the zone axis [hkl] about which the crystal was rotated during data collection. If any of these parameters is omitted, a default value of zero is assumed.
 

This prints list 13. There is no instruction for punching LIST 13.
 

 

To 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=

 \LIST 29
 READ NELEMENT=4
 ELEMENT MO NUM=0 .5
 ELEMENT S NUM=2
 ELEMENT O NUM=3
 ELEMENT C NUM=10
 END

This prints list 29. There is no instruction for punching LIST 29.
 

This list holds general crystallographic information for later inclusion in the cif file. CRYSTALS contains no facilities for editing this list - in-putting 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

      2THETA/OMEGA (Default)
      OMEGA
      UNKNOWN

The weighted R-factor stored in LIST 6 and LIST 30 is that computed during a struture factor calculation. The conventional R-factor is updated by either an SFLS calculation or a SUMMARY of LIST 6.
NPARAM= Number of parameters refined in last cycle.
MAXPARAM= Maximum number of parameters refined for this structure.
S= S, Goodness-of-Fit.
DELRHOMIN=
DELRHOMAX= Minimum and maximum electron density in last difference synthesis.
RMSSHIFT= R.m.s (shift/e.s.d) in last cycle of refinement.
NREFUSED= Number of reflections used in last cycle of refinement.
FMINFUNC= Minimisation function for diffraction observations.
RESTMINFUNC= Minimisation function for restraints.
TOTALMINFUNC= Total minimisation function.
COEFFICIENT= Coefficient for refinement. Alternatives are:

      F (Default)
      F**2
      UNKNOWN

      NONE (default)
      DIFABS
      EMPIRICAL

This prints list 30. There is no instruction for punching LIST 30.