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CIF: Getting a structure drawing program to create a "legal" CIF?

  • Subject: CIF: Getting a structure drawing program to create a "legal" CIF?
  • From: "L. Cranswick" <L.M.D.Cranswick@xxxxxxxx>
  • Date: Thu, 21 Dec 2000 02:28:00 GMT

Getting a structure drawing program to
create a "legal" CIF?

I am helping Jean Laugier add CIF exporting to
the Gretep for Windows structure drawing software.
(Jean received help from I.D. Brown adding CIF
capability for importing CIF)  I am mainly 
helping out in a testing capacity.

However, in trying to create a CIF file that
programs like WinGX and Platon are happy with
is prooving tiresome.  As we keep finding out 
by trial and error - missing keywords that 
cause the very high quality WinGX CIF importer 
to barf.

Thus my query is - what extra information would
it take before a decent CIF importer will be
friendly to this style of file?  Example given below.

(If there is not an easy answer for this - perhaps
the crystallographic world should stick with
Shelx INS as the defacto "standard" structure
format for swapping structure co-ordinates
around? )

Lachlan.


data_block1
_chemical_formula_sum   'C21 H21 O2 AS1'
_cell_length_a                      9.3860
_cell_length_b                     16.3360
_cell_length_c                     12.2870
_cell_angle_alpha                    90.00
_cell_angle_beta                    101.50
_cell_angle_gamma                    90.00
_symmetry_cell_setting          Monoclinic
loop_
          _symmetry_equiv_pos_as_xyz  
         ' X, Y, Z'
         '-X, Y,-Z'

_symmetry_space_group_name_H-M   'P2'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1      0.17662   0.00740   0.25574   0.03748  Uani
O2       0.50880  -0.10520   0.46520   0.07791  Uani
O1       0.27147   0.00360   0.38592   0.05589  Uani
C1      -0.02629  -0.01908   0.25001   0.03711  Uani
C2      -0.10283   0.01408   0.32250   0.05126  Uani
C3      -0.24500  -0.01110   0.31769   0.05363  Uani
H1      -0.30896   0.01625   0.37207   0.04448  Uani
C4      -0.30577  -0.07218   0.24236   0.05925  Uani
H2      -0.41334  -0.09514   0.24361   0.04448  Uani
C5      -0.23042  -0.10285   0.16757   0.05068  Uani
H3      -0.28133  -0.14520   0.10411   0.04448  Uani
C6      -0.08808  -0.07889   0.17407   0.04644  Uani
H4      -0.02404  -0.10664   0.12005   0.04448  Uani
C7      -0.04095   0.08386   0.40354   0.06551  Uani
H5       0.07017   0.09610   0.39719   0.04448  Uani
H6      -0.04442   0.06569   0.48748   0.04448  Uani
H7      -0.10546   0.13846   0.38250   0.04448  Uani
C8       0.17921   0.11245   0.18458   0.04058  Uani
C9       0.31191   0.15407   0.18933   0.04470  Uani
C10      0.30492   0.22881   0.13389   0.06187  Uani
H8       0.40405   0.26292   0.13627   0.04448  Uani
C11      0.17635   0.26068   0.07643   0.07128  Uani
H9       0.17582   0.31875   0.03434   0.04448  Uani
C12      0.04665   0.21818   0.07214   0.06208  Uani
H10     -0.05411   0.24320   0.02629   0.04448  Uani
C13      0.04666   0.14440   0.12633   0.05193  Uani
H11     -0.05370   0.11152   0.12414   0.04448  Uani
C14      0.45386   0.12144   0.24885   0.06043  Uani
H12      0.43721   0.06333   0.28631   0.04448  Uani
H13      0.50236   0.16410   0.31272   0.04448  Uani
H14      0.52524   0.11319   0.19079   0.04448  Uani
C15      0.24851  -0.06884   0.16149   0.03690  Uani
C16      0.26699  -0.15280   0.18685   0.04757  Uani
C17      0.33131  -0.20210   0.11774   0.06047  Uani
H15      0.34896  -0.26616   0.13770   0.04448  Uani
C18      0.37263  -0.17148   0.02563   0.06679  Uani
H16      0.41906  -0.21203  -0.02739   0.04448  Uani
C19      0.35577  -0.08895  -0.00121   0.06178  Uani
H17      0.38950  -0.06489  -0.07395   0.04448  Uani
C20      0.29599  -0.03910   0.06627   0.04809  Uani
H18      0.28418   0.02529   0.04662   0.04448  Uani
C21      0.22012  -0.18901   0.28788   0.06713  Uani
H19      0.17286  -0.14166   0.33079   0.04448  Uani
H20      0.31354  -0.21468   0.34299   0.04448  Uani
H21      0.14066  -0.23653   0.26177   0.04448  Uani

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
As1      0.02789   0.05069   0.03138  -0.00131  -0.00036  -0.00055
O2       0.07338   0.09415   0.06051  -0.00481  -0.00378   0.00808
O1       0.05084   0.08903   0.02400  -0.00866  -0.01715   0.00750
C1       0.02696   0.05475   0.02786   0.00602   0.01230  -0.00785
C2       0.03650   0.06045   0.05320   0.00982   0.00236   0.00990
C3       0.04122   0.07459   0.04195   0.00592   0.00729   0.00394
H1       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C4       0.04098   0.08016   0.05257  -0.00737  -0.00416   0.02527
H2       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C5       0.03182   0.07202   0.04498   0.00060  -0.00066  -0.00065
H3       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C6       0.04664   0.05843   0.03084  -0.00116  -0.00461   0.00024
H4       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C7       0.06279   0.06989   0.05943  -0.00541   0.01533  -0.02607
H5       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
H6       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
H7       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C8       0.03367   0.05299   0.03235  -0.00136   0.00014  -0.00232
C9       0.03035   0.05953   0.04186  -0.00356   0.01515  -0.00910
C10      0.06366   0.05241   0.06512  -0.00180   0.02204  -0.00909
H8       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C11      0.09158   0.04880   0.06765   0.01764   0.01896   0.00918
H9       0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C12      0.05589   0.06034   0.06532   0.00773   0.00812   0.00158
H10      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C13      0.05461   0.05862   0.03865   0.01134  -0.00141  -0.00631
H11      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C14      0.04238   0.08110   0.05382  -0.00524  -0.00024  -0.00229
H12      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
H13      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
H14      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C15      0.02016   0.05225   0.03607   0.00089   0.00280   0.00026
C16      0.02945   0.05476   0.05490   0.00143  -0.00247   0.00466
C17      0.03964   0.05895   0.07773   0.01133  -0.00540  -0.00759
H15      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C18      0.04815   0.08821   0.05971   0.00668   0.00382  -0.02864
H16      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C19      0.05774   0.08311   0.04075  -0.00927   0.00801  -0.01079
H17      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C20      0.03461   0.06639   0.04034  -0.00103   0.00425  -0.00847
H18      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
C21      0.07275   0.05886   0.06415  -0.00038   0.00100   0.01615
H19      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
H20      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000
H21      0.12814   0.00000   0.00000   0.00000   0.00000   0.00000

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
As1  O1      1.669   1_555  1_555
As1  C1      1.941   1_555  1_555
As1  C8      1.928   1_555  1_555
As1  C15     1.913   1_555  1_555
C1   C2      1.363   1_555  1_555
C1   C6      1.395   1_555  1_555
C2   C3      1.386   1_555  1_555
C2   C7      1.548   1_555  1_555
C3   H1      1.080   1_555  1_555
C3   C4      1.403   1_555  1_555
C4   H2      1.080   1_555  1_555
C4   C5      1.362   1_555  1_555
C5   H3      1.080   1_555  1_555
C5   C6      1.379   1_555  1_555
C6   H4      1.080   1_555  1_555
C7   H5      1.080   1_555  1_555
C7   H6      1.080   1_555  1_555
C7   H7      1.080   1_555  1_555
C8   C9      1.410   1_555  1_555
C8   C13     1.406   1_555  1_555
C9   C10     1.393   1_555  1_555
C9   C14     1.485   1_555  1_555
C10  H8      1.080   1_555  1_555
C10  C11     1.373   1_555  1_555
C11  H9      1.080   1_555  1_555
C11  C12     1.393   1_555  1_555
C12  H10     1.080   1_555  1_555
C12  C13     1.377   1_555  1_555
C13  H11     1.080   1_555  1_555
C14  H12     1.080   1_555  1_555
C14  H13     1.080   1_555  1_555
C14  H14     1.080   1_555  1_555
C15  C16     1.410   1_555  1_555
C15  C20     1.418   1_555  1_555
C16  C17     1.392   1_555  1_555
C16  C21     1.517   1_555  1_555
C17  H15     1.080   1_555  1_555
C17  C18     1.363   1_555  1_555
C18  H16     1.080   1_555  1_555
C18  C19     1.389   1_555  1_555
C19  H17     1.080   1_555  1_555
C19  C20     1.360   1_555  1_555
C20  H18     1.080   1_555  1_555
C21  H19     1.080   1_555  1_555
C21  H20     1.080   1_555  1_555
C21  H21     1.080   1_555  1_555

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
O1   As1  C1   111.008  1_555  1_555  1_555
O1   As1  C8   114.519  1_555  1_555  1_555
O1   As1  C15  111.761  1_555  1_555  1_555
C1   As1  C8   106.435  1_555  1_555  1_555
C1   As1  C15  107.157  1_555  1_555  1_555
C8   As1  C15  105.490  1_555  1_555  1_555
C2   C1   C6   120.826  1_555  1_555  1_555
C3   C2   C7   118.705  1_555  1_555  1_555
H1   C3   C4   119.967  1_555  1_555  1_555
H2   C4   C5   119.638  1_555  1_555  1_555
H3   C5   C6   120.510  1_555  1_555  1_555
H5   C7   H6   109.471  1_555  1_555  1_555
H5   C7   H7   109.463  1_555  1_555  1_555
H6   C7   H7   109.472  1_555  1_555  1_555
C9   C8   C13  121.782  1_555  1_555  1_555
C10  C9   C14  120.362  1_555  1_555  1_555
H8   C10  C11  118.838  1_555  1_555  1_555
H9   C11  C12  119.935  1_555  1_555  1_555
H10  C12  C13  119.943  1_555  1_555  1_555
H12  C14  H13  109.475  1_555  1_555  1_555
H12  C14  H14  109.474  1_555  1_555  1_555
H13  C14  H14  109.474  1_555  1_555  1_555
C16  C15  C20  118.076  1_555  1_555  1_555
C17  C16  C21  120.342  1_555  1_555  1_555
H15  C17  C18  119.218  1_555  1_555  1_555
H16  C18  C19  119.508  1_555  1_555  1_555
H17  C19  C20  120.735  1_555  1_555  1_555
H19  C21  H20  109.461  1_555  1_555  1_555
H19  C21  H21  109.470  1_555  1_555  1_555
H20  C21  H21  109.475  1_555  1_555  1_555



-- 
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: [email protected]  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk

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