STARTX : Create initial archive file

label descriptive information
cell unit cell parameters
cellsd standard deviations in unit cell parameters
sgname [a] space group name in explicit-origin Hall notation
spaceg space group name in Hermann-Maugin notation
latice [a] unit cell lattice type and centricity
symtry [a] symmetry equivalent positions
celmol number of molecules in the cell
celcon contents of unit cell atomic species information
formfx [b] scattering factor information, tabular
formgn [b] scattering factor information, expansion coefficients
scale [c] \(F_{{\rm rel}}\) scale factors for data sets
maxhkl [c] maximum \( sin\theta /\lambda \), h, k, and l for datasets
datdef [c] definition of crystal data set (enantiomorph, etc.)
exper [c] experimental conditions for data sets
crystal crystal colour and dimensions
orient [c] crystal orientation for data sets

[a] Symmetry information must be entered by using either a sgname line or a latice line and/or one or more symtry lines.

[b] CELCON lines must precede these lines. For a given atom type, both formfx and a formgn lines may not be used. However, a formfx line for atom type 1 and a formgn line for atom type 2 may be used. If neither is entered, stored expansion coefficients will be used by default for atoms specified on the CELCON lines (Cromer and Mann, 1968).

[c] These lines, if entered, must follow the CELCON lines.

STARTX Option Code Arg   Def
  bdf creation apr   create an a priori output archive bdf  
    upd   output updated from input bdf  
  stored form factors sint s sin \(\theta \) / \( \lambda \) interpolation int. 0.02
    smax s sin \(\theta \) / \( \lambda \) maximum 2.0
  radiation type xray   X-rays  
    neut   neutrons  
    elec   electrons  
    lax   no symmetry checking at all  

label 1 character information added to the logical record lrlabl: of the bdf  

cell 1-3 a, b, c cell dimensions (in Ĺ)  
  4-6 \(\alpha \), \(\beta \), \(\gamma \) cell angles (in degrees) 90

cellsd 1-3 \(\sigma \) a, \(\sigma \) b, \(\sigma \) c 0
  4-6 \(\sigma \alpha \), \(\sigma \beta \), \( \sigma \gamma \) 0

sgname 1- space group in Hall notation [a]  

[a] A table of these notations, together with the corresponding space group as found in the International Tables, Vol. A., is located in the Symmetryappendix. (NOTE that separate elements of the notation must be separated by space or underscore characters e.g. p_2_2 not p22. )

spaceg 1- space group in Hermann-Maugin notation [a]  

[a] Separate elements of the notation must be separated by space or underscore characters e.g. P 1 21 2 not P1211. Note also that because colons (:) denote specific settings they cannot be used as XTAL comment delimiters on spaceg lines.

latice [a] 1 centricity code      
    centrosymmetric c    
    noncentrosymmetric n    
  2 Bravais lattice code      
    primitive p    
    end-centred a , b , c    
    body-centred i    
    rhombohedral r    
    face-centred f    
  3 no symmetry checks [b] ncheck    

[a] If this line is entered then the equivalent positions described by the centricity and Bravais lattice codes must not be input as symtry lines. This line must NOT be entered if an sgname line is used.

[b] no symmetry checks will be applied to input symtry lines and the sgname code will not be automatically generated and stored. This option is invoked if special symmetry is to be entered.

symtry [a] 1- equivalent positions entered as algebraic strings  

[a] Symmetry equivalent positions are entered as listed in the International Tables, Vol I or A. If the latice line is entered then the equivalent positions described by the centricity and Bravais lattice codes must not be input as symtry lines. The definition of an equivalent position is the x, y, and z operations for each coordinate separated by commas. Only one equivalent position may be defined on a symtry line. This line must NOT be entered if an sgname line is used. Xtal comments (preceded by a colon :) are not permitted.

celmol 1 number of molecules in the cell one molecule per asymmetric unit

celcon [a] 1 atom type symbol (max 8 characters)  
  2 number of atoms of this type in the unit cell  
  3 atomic weight based on field 1
  4 atomic number based on field 1
  5 number of electrons in atom type based on field 1
  6 atomic bond radius (in Ĺ) based on field 1
  7 atomic contact radius (in Ĺ) based on field 1
  8 real dispersion factor f' [b] based on field 1
  9 imaginary dispersion factor f" [b] based on field 1
  10 neutron scattering factor (CAUTION [c]) [d] based on field 1

[a] One celcon line must be entered for each atom type expected in the structure. If neither formgn nor formfx lines are used, scattering factors will be generated using information on celcon lines and tables from Cromer and Mann (1968).

[b] The dispersion factors are automatically entered only for MoK and CuK \(\alpha \) 1 radiations. Actually, as of Xtal-3.7.2 dispersion factors in the wavelength range 0.1Ĺ to 2.89Ĺ can be automatically added based on the calculations of S. Sasaki (1989) KEK report, which you should acknowledge. The radiation wavelength is specified on the exper line.

[c] If the neutron scattering factor is entered, ALL subsequent calculations will require that neutron data be processed. Do not enter unless this is the case.

[d] If the command STARTX neut is invoked then the neutron scattering length is automatically added to the archive.

formfx [a] 1 atom type symbol (max 8 characters)  
  2 \( sin\theta /\lambda \) for scattering factor  
  3 scattering factor value  
  4 comment about source of scattering factor (surround with '=')  

[a] Not more than 200 formfx lines are allowed per atom type. Lines must be in order of increasing \( sin\theta /\lambda \). The first line must have a \( sin\theta /\lambda \) value of zero.

formgn [a] 1 atom type symbol (max 8 characters)  
  2-10 Cromer-Mann coefficients a1, b1, a2, b2 , a3, b3, a4, b4, c  

[a] One formgn line is used per atom type.

scale 1 \(F_{{\rm rel}}\) scale  
  2 scale group number 1
  3 data set number 1
  4-6 same as fields 1-3 for next scale; and so on  

maxhkl 1-3 max |h|, |k|, |l| to be stored on the bdf  
  4-5 min and max \( sin\theta /\lambda \) to be stored on the bdf  
  6 data set number 1

datdef 1 data set number  
  2 data set name (max 12 characters) parent

exper 1 data set number 1
  2 weighted mean wavelength (in Ĺ) 0.71069 (X rays)
      1.0(neutrons)
      0.01(electrons)
  3 wavelength line 1  
  4 wavelength line 2  
  5 wavelength line 3  
  6 relative weight line 1  
  7 relative weight line 2  
  8 relative weight line 3  
  9 measured density of crystal (mg/ \(mm^{3}\) )  
  10 linear absorption coefficient  
  11 temperature of measurement (in Celsius)  
  12 sorting order for hkl as packed integer e.g. 213is k-slow, l-fast  
  13 pressure of measurement (in GPa)  
  14 radiation type (1=neutron 2=electron 3=MoKa 4=CuKa 5=AgKa 6=synch)  
       

crystal 1 crystal colour (20 characters max)  
  2 crystal shape (20 characters max)  
  3 Maximum crystal dimension (mm)  
  4 Median crystal dimension (mm)  
  5 Minimum crystal dimension (mm)  
       

orient 1 data set number 1
  2-10 orientation matrix: \(UB_{11}\), \(UB_{21}\), \(UB_{31}\) …, \(UB_{33}\)  


Banner

 Overview
 News
+Example Graphics
 History
-Documentation
   -Xtal Users Manual
      +Preface
      +Primer
      -Program controls
          System
           ABSORB
           ADDATM
           ADDPAT
           ADDREF
           ATABLE
           BAYEST
           BONDAT
           BONDLA
           BUNYIP
           CBAZA
           CHARGE
           CIFIO
           CIFENT
           CONTRS
           CREDUC
           CRILSQ
           CRISP
           CRYLSQ
           DIFDAT
           DYNAMO
           EXPAND
           FC
           FOURR
           GENEV
           GENSIN
           GENTAN
           GIP
           LATCON
           LISTFC
           LSABS
           LSLS
           LSQPL
           LSRES
           MAPLST
           MAPXCH
           MODEL
           MODHKL
           NEWCEL
           NEWMAN
           ORTEP
           OUTSRC
           PARTN
           PATSEE
           PEKPIK
           PIG
           PLOTX
           POWGEN
           PREABS
           PREPUB
           PREVUE
           REFCAL
           REFM90
           REGFE
           REGWT
           RFOURR
           RIGBOD
           RMAP
           RSCAN
           SCATOM
           SHAPE
           SHELIN
           SIMPEL
           SLANT
           SORTRF
         + STARTX  <-
           SURFIN
           VUBDF
           XTINCT
      +Reference Manual
      +Archive
       Symmetry
    FAQ
   +Developer Info
   +Retired Program Info
 Download
+Extra Software
 Support
 Contributors
 Citations
 Year 2000
 Disclaimer

Home Feedback
Copyright © 2005 Xtal System, University of Western Australia.
Prev   Next