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leooo

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1. _refine_ls_extinction_method      SHELXL

#reference to extinction method is required£¨±à¼­Òâ¼û£©

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Sheldrick, G. M. (1996). SHELXL. University of G\"ottingen, Germany.

2. _exptl_absorpt_process_details   Higashi (1995).

#reference to  to absorption in _exptl_absorpt_process_details£¨±à¼­Òâ¼û£©

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Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

(ÎÄÏ×¶¼¸½ÔÚÁËreference listÖÐ)

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¡°In the attached CIF file I still do not see the literature references  either to extinction in _refine_ls_extinction_method, or  to absorption in _exptl_absorpt_process_details.¡±

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[ Last edited by leooo on 2009-5-7 at 18:42 ]
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huahua1216

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leooo(½ð±Ò+1,VIP+0): 5-7 19:14
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National
Laboratory, Tennessee, USA.
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2004). CrystalStructure. Rigaku/MSC, The Woodlands, Texas,
USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112¨C122.
2Â¥2009-05-07 18:45:51
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leooo

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Sheldrick, G. M. (2008). Acta Cryst. A64, 112¨C122 ÉÏ´ÎÉó¸½ÉÏÒÔºó±à¼­Õâô˵£º
The reference Sheldrick, 2008 is present in the list but is never referred to in the text or tables (I believe that this reference is actually preferable source for majority of G.Sheldrick¡¯s programs).

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Chemical is powerful~
3Â¥2009-05-07 19:22:29
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huahua1216

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4Â¥2009-05-07 19:34:47
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mellowbreeze

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ÂåÑôѧ×Ó(½ð±Ò+1,VIP+0):¹ÄÀøÐ³æ 5-7 23:28
leooo(½ð±Ò+1,VIP+0): 5-10 15:33
È˼ҵÄÒâ˼ÊDz»ÊÇ˵ÄãËù¸½ÉϵÄÎÄÏ×ÔÚÎÄÕÂÖÐûÓÐÒýÓ𡣿
in the list but is never referred to in the text or tables
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5Â¥2009-05-07 20:39:09
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leooo

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6Â¥2009-05-07 21:13:45
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leooo

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_exptl_absorpt_process_details     'ABSCOR (Higashi,1995)'

_refine_ls_extinction_method      'SHELXL (Sheldrick,1996)'
Chemical is powerful~
7Â¥2009-05-08 12:54:57
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huahua1216

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mine

¡ï ¡ï
ÂåÑôѧ×Ó(½ð±Ò+1,VIP+0):¶àл°ßÖñ 5-8 17:48
leooo(½ð±Ò+1,VIP+0): 5-10 15:33
ÒýÓûØÌû:
Originally posted by leooo at 2009-5-8 12:54:
ÊDz»ÊÇÔÚÒýÈëÎÄÏ×µÄλÖÃÓ¦¸Ãд³ÉÕâÖÖ¸ñʽ£º

_exptl_absorpt_process_details     'ABSCOR (Higashi,1995)'

_refine_ls_extinction_method      'SHELXL (Sheldrick,1996)'

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement:
RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC,
2004); program(s) used to solve structure: SHELXS97 (Sheldrick,
2008); program(s) used to refine structure: SHELXL97 (Sheldrick,
2008); molecular graphics: ORTEPII (Johnson, 1976); software used
to prepare material for publication: SHELXL97.
8Â¥2009-05-08 13:17:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

leooo

ľ³æ (СÓÐÃûÆø)

Îҵģº
Data collection: RAPID-AUTO (Rigaku, 2000); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC,2000); program(s) used to solve structure: SHELXS97,(Sheldrick,1997); program(s) used to refine structure: SHELXL97,(Sheldrick,1997); molecular graphics: Siemens SHELXTL V4.2,(Sheldrick,1990); software used to prepare material for publication: SHELXL97,(Sheldrick,1997).

Õâ¸öûÎÊÌ⣬ÄÇÁ½¸ö·½·¨Ã»ÔÚÕâÀïÃæ¡£
Õâ¸ö¸ÄÍêÒÔºó£¬publCIFÀïÃæÕâôÏÔʾ£¬²»ÖªµÀÊDz»ÊÇÒòΪÒÔǰûÓÐÈËÃûºÍʱ¼äµÄÎÄÏ׸ñʽµÄÔ­Òò

Data collection


Absorption correction: Empirical
ABSCOR (Higashi,1995)


Refinement

Extinction correction: SHELXL (Sheldrick,1996),
Fc*=kFc[1+0.001xFc2¦Ë3/sin(2¦È)]-1/4
Chemical is powerful~
9Â¥2009-05-08 14:52:46
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leooo

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10Â¥2009-05-10 15:32:58
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