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xiaoliuer

½ð³æ (СÓÐÃûÆø)

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1  many reported and calculated angles do not match at all¡£
2  In any case, both of your structures have large voids, and the use of SQUEEZE is not reported   in the cif file in the customary way by including the cif loop resulting from the SQUEEZE process. This must be included, and must contain the number and nature of the squeezed-out entities (I would also welcome a note about this in the _refine_special_details section). Currently, there is also no mention of the use of SQUEEZE in the main paper.
3 The number of restraints is reported as 8, but no details about these restraints were given in the _refine_special_details section of the cif file. This information can also be provided by making use of the restraint CIF dictionary items.
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cluster8676

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

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linhua0402313: ½ð±Ò+2, ¸Ðл²ÎÓë½»Á÷£¬½â´ðµÄºÜÏêϸ£¬Ï£Íû¶ÔÂ¥Ö÷ÓаïÖú 2012-08-03 23:16:36
xiaoliuer: ½ð±Ò+50, ¡ï¡ï¡ïºÜÓаïÖú, лл£¡ 2012-08-04 17:12:08
1. ÄãµÄºÜ¶àreportµÄ¼ü½ÇºÍ¼ÆËãµÄ²»Ò»Ñù¡£ ¿ÉÄÜÊÇÄã×öÁËʲôÏÞÖÆµ¼Öµġ£

2. ÄãµÄ½á¹¹ÖдæÔÚ¿Õ϶£¬ ¿ÉÄÜÓÐÈܼÁ·Ö×Ó£¬¶øÇÒÄãûÓÐ˵Ã÷ÓÐûÓÐÓÃSQUEEZE¡£Èç¹ûÓÃÁË£¬°ÑÏêϸÐÅϢдµ½cifÀïÃæ¡£ £¨È¥³æ×ÓÉÏËÑHow to use squeeze£©.

3. ÄãreportÁË8¸öÏÞÖÆ£¬ µ«ÊÇÄãûÓоßÌå˵Ã÷¶¼ÊÇʲôÏÞÖÆ£¬ ±ÈÈç¼ü³¤»òÕß×ø±êʲôµÄ¡£
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2Â¥2012-08-03 23:08:53
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xiaoliuer

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by cluster8676 at 2012-08-03 23:08:53
1. ÄãµÄºÜ¶àreportµÄ¼ü½ÇºÍ¼ÆËãµÄ²»Ò»Ñù¡£ ¿ÉÄÜÊÇÄã×öÁËʲôÏÞÖÆµ¼Öµġ£

2. ÄãµÄ½á¹¹ÖдæÔÚ¿Õ϶£¬ ¿ÉÄÜÓÐÈܼÁ·Ö×Ó£¬¶øÇÒÄãûÓÐ˵Ã÷ÓÐûÓÐÓÃSQUEEZE¡£Èç¹ûÓÃÁË£¬°ÑÏêϸÐÅϢдµ½cifÀïÃæ¡£ £¨È¥³æ×ÓÉÏËÑHow to use ...

·Ç³£¸ÐлÄãµÄ½â´ð¡£²»¹ýÎÒˮƽÓÐÏÞ£¬ÓÐЩµØ·½Àí½â²»ÁË£¬¿É·ñÏêϸһµã£¿
1ºÍ3ÎÊÌ⣬ÎÒÔõÑùÔÚcifÎļþÖÐÁгöÎÒ×öµÄÏÞÖÆÄØ£¿
3Â¥2012-08-04 09:32:06
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cluster8676

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

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ÒýÓûØÌû:
3Â¥: Originally posted by xiaoliuer at 2012-08-03 20:32:06
·Ç³£¸ÐлÄãµÄ½â´ð¡£²»¹ýÎÒˮƽÓÐÏÞ£¬ÓÐЩµØ·½Àí½â²»ÁË£¬¿É·ñÏêϸһµã£¿
1ºÍ3ÎÊÌ⣬ÎÒÔõÑùÔÚcifÎļþÖÐÁгöÎÒ×öµÄÏÞÖÆÄØ£¿...

Ó¦¸ÃÔÚ_refine_special_detailsÏÂÃæËµÃ÷, °üÀ¨SQUEEZEÒ²ÔÚÕâÀï˵Ã÷
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4Â¥2012-08-04 10:03:39
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xiaoliuer

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by cluster8676 at 2012-08-04 10:03:39
Ó¦¸ÃÔÚ_refine_special_detailsÏÂÃæËµÃ÷, °üÀ¨SQUEEZEÒ²ÔÚÕâÀï˵Ã÷...

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
ÊǼÓÔÚÕâЩÏÂÃæÊÇÂð£¿
dfix 1.56 0.02 c22 c21
dfix 1.45 0.02 c22 c23ÎÒÖ±½Ó°ÑÕâÑùµÄÏÞÖÆ¼ÓÏÂÃæ¾Í¿ÉÒÔÊÇÂð£¿
5Â¥2012-08-04 10:38:33
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cluster8676

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÄãÓ¦¸Ã˵µÄ¾ßÌåÒ»µã,±ÈÈç The bond distance between C21 and C22 was fixed to be 1.56(2).
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6Â¥2012-08-05 09:39:22
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