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Re: comments on coreCIF.dic 2.1

  • To: Multiple recipients of list <coredmg@iucr.org>
  • Subject: Re: comments on coreCIF.dic 2.1
  • From: Gotzon Madariaga <wmpmameg@lg.ehu.es>
  • Date: Wed, 20 Jan 1999 18:35:00 GMT
I apologize for the delay. I have had a look through the printed
coreCIF.dic I received by mail. Therefore it is possible that some of my
corrections may be due to a not very good translation to LaTEX.=20

1. _atom_site_aniso_B_
an _enumeration_range of 0: should be added to this item, according to furt=
her=20
definitions like _atom-site_B_equiv_geom_mean and _atom_site_B_iso_or_equiv

2. _atom_site_B_iso_or_equiv
I would propose to use =93a=94 not =93A=94 as the symbol for real-space cel=
l lengths

3. _atom_site_Cartn_
should this item be related to _atom_site_fract_ through
_related_item             _atom_site_fract_
_related_function      alternate??

4. _atom_site_fract_. See 3.

5. _atom_type_scat_Cromer_Mann_ the sentence =93May be entered in any order=
=94
should be removed from the definition. This is an essential CIF rule.=20

6. I would suggest a new item: _atom_type_scat_dispersion_source.

7. Since the term =93scattering factor=94 seems to be related to X-rays and
=93scattering length=94 to neutrons, the definition of _atom_type_scat_sour=
ce
should be reworded, for example, as follows: =93...source of scattering
factors or scattering lengths used ...=94

8. Should _diffrn_measured_fraction_theta_ items appear in list?. If yes a
_list_reference should be given (_diffrn_crystal_id ?). As far as I
understand, if several crystals are used and their intensities are
intended to be merged (case of unstable crystal for instance) only these
two items should be looped.=20

9. _diffrn_radiation_detector and _diffrn_radiation_detector_dtime are not
in the correct category.=20

10. All the items of the DIFFRN_RADIATION category use=20
_diffrn_radiation_wavelength_id as _list_reference. However=20
_diffrn_radiation_wavelength_id belongs to the category=20
DIFFRN_RADIATION_WAVELENGTH and therefore this and the above items=20
can not be looped together.

11. _diffrn_refln_class_code.  substitute at the end of the definition
=93...reciprocal cell=94 by =93...reciprocal lattice=94

12. _diffrn_refln_scan_rate and _diffrn_refln_scan_time_background.=20
an _enumeration_range 0: should be added to both datanames.

13. _diffrn_refln_class_[]
in the example substitute again =93...reciprocal cell=94 by =93...reciproca=
l lattice=94

14. _diffrn_source_current, _diffrn_source_power and _diffrn_source_voltage
an _enumeration_range 0: should be added to these datanames.

15. _diffrn_source_current and _diffrn_source_voltage
the type of these items is =93numb=94 not =93char=94

16. A very small typo in _exptl_absorpt_correction_T_. In the definition
A* is A^*^

17. _exptl_crystal_id although it is indicated in the definition,
_refln_crystal_id seems not to be in the _list_link_child list

18. _exptl_crystal_presure_history and _exptl_crystal_thermal_history
they may appear in lists containing _exptl_crystal_id

19. _geom_angle, _geom_hbond_angle_DHA and _geom_torsion
I would suggest to add an _enumeration_range 0:180 (?) 0:360 (?) =96180:180=
 (for=20
torsion angles?).

20. _publ_body_format
I would add RTF (MSWord is widely extended) to the _enumeration list

21. _publ_manuscript_incl_extra_defn I would suppress the sentence between
parentheses =93(flags are =91yes=92 or =91no=92). On one hand they are not =
the
unique flags. On the other hand there is an _enumeration list.=20

22. _refine_ls_abs_structure_Rogers
the allowable values for this item should be indicated as they are in=20
_refine_ls_abs_structure_Flack

23. _refln_class_code. See 11.

24. _refln_mean_path_length_tbar
I would add an _enumeration_range 0:

25. _refln_phase_
again an _enumeration_range 0:360 (?)

26. _reflns_shell_number_measured_
again... _enumeration_range 0:

27. _reflns_shell_percent_possible_
the range should be 0:100


More important and perhaps a matter for further discussions. There is no
way to make a CIF for a twinned crystal. Some definitions for twin
matrices for example should be added...=20


Gotzon

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Gotzon Madariaga                          |   E-mail: wmpmameg@lg.ehu.es
Dpto. Fisica de la Materia Condensada     |
Facultad de Ciencias                      |   Phone: 34 946012467=20
Universidad del Pais Vasco                |   FAX  : 34 944648500
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