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In CIF, all software programs have to be given with the citations, i.e.
_exptl_absorpt_process_details    'SADABS (...., ????)'

_computing_data_collection        'Bruker SMART (...., ????)'
_computing_cell_refinement      'Bruker SMART (...., ????)'
_computing_data_reduction       'Bruker SAINT (...., ????)'
_computing_molecular_graphics      'Bruker SHELXTL (...., ????)'
_computing_publication_material 'Bruker SHELXTL (...., ????)'

Also you need to provide the diffractometer's brand name (Bruker, Rigaku ...) in
_diffrn_measurement_device_type   'CCD area detector'


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ww6174

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2Â¥2011-10-18 00:13:40
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2Â¥: Originally posted by ww6174 at 2011-10-18 00:13:40:
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3Â¥2011-10-18 00:22:04
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д´íÁË ÊÇ´òËãͶACTA E
4Â¥2011-10-18 00:42:24
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cfocus20

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ÀÁèÉÏÊ÷(½ð±Ò+10): 2011-10-18 12:21:43
²»Í¬™CÐÍ•þÓв»Í¬µÄ…¢”µÃèÊöÅcÔO¶¨, ÒÔÏÂÊÇÎÒÓõęCÐÍ”¢Êö·½·¨:

_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

================================================

_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material    'Bruker SHELXTL'
Smart_work_and_beautiful_life!
5Â¥2011-10-18 09:53:36
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11900490

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6Â¥2011-10-19 21:20:57
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11900490

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_computing_data_collection        'SMART (Bruker, 2001)'  
_computing_cell_refinement        'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction         'SAINT-Plus'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material   'SHELXTL (Sheldrick, 2001)'
7Â¥2011-10-19 21:25:29
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11900490

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ÕÕÒÔÏÂÌî¾ÍÊÇ£º
_computing_data_collection        'SMART (Bruker, 1997)'
_computing_cell_refinement        'SAINT (Bruker, 1999)'
_computing_data_reduction         'SAINT (Bruker, 1999)'
_computing_structure_solution      'SHELXS-97(Sheldrick, 1997a)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics     'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material   'SHELXL-97'
¶ÔÓ¦µÄ²Î¿¼ÎÄÏ×£º
Bruker (1997). SMART. Version 5.622. Bruker AXS Inc., Madison,
Wisconsin, USA.
Bruker (1999). SAINT. Version 6.02. Bruker AXS Inc., Madison, Wisconsin,
USA.
Sheldrick, G. M. (1990). SHELXTL-Plus, Structure Determination Program,
Siemens Analytical X-Ray Instrument Inc., Madison, WI, USA.
Sheldrick, G. M. (1996). SADABS, Version 2.03. University of
G\'ottingen, Germany.
Sheldrick, G. M. (1997a. SHELXS97, A Program for Automatic
Solution of Crystal Structure, University of Goettingen, Germany.
Sheldrick, G. M. (1997b. SHELXS97, A Program for Crystal
Structure Refinement, University of Goettingen, Germany.
8Â¥2011-10-19 21:26:33
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11900490

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9Â¥2011-10-19 21:27:39
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11900490

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