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ÎÒÒѾ¸Ä¹ý¼¸´ÎÁË£¬ÊµÔÚÊÇŪ²»ºÃ£¬ÇóÇóÄÄλ¸ßÈ˰ïÎÒ´¦Àíһϡ£Compound 9»¯ºÏÎïµÄ¾§ÌåÖÊÁ¿²»Ì«ºÃ¡£ Èý¸ö¾§ÌåÊý¾Ý¼û¸½¼þ¡£ ÎÊÌâÊÇ£º compound 9, . The parameter shift to su ratio of 2.952 means the refinement has currently not reached convergence. As such further refinement cycles are required until this value reaches zero (or at least very close). >Some of the displacement parameters of the disordered atoms are still very poor (any which appear as large flat discs when viewing the displacement parameter plots). It is worth using some restraints up to perhaps leaving those atoms isotropic. These poor displacement parameters might be caused by constraining atoms to lie at the same position when from the data this is actually unlikely to occur. There are still some unlikely bond lengths and angles in the disordered parts for which the use of some geometrical restraints should be used. > >Compound 8, has some unlikely geometries of the hydrogen atoms of the water molecules (such as the 45 degree H-O-H angle around O2W). Check and adjust. > >Compound 10, appears to still have a charge imbalance, perhaps caused by a lack of hydrogen atoms (The asymmetric unit currently has the following charged species: just one zinc 2+ cation, but two methoxy anions as well as two carboxylate groups). Check and adjust. |
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2012-01-12 20:36:43, 1020.49 K
2012-01-12 20:37:04, 6.83 M
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ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
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mlma(½ð±Ò+20): ¡ïÓаïÖú 2012-01-13 08:16:17
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lichun1210(½ð±Ò+2): ¸Ðл»ØÌû½»Á÷~ 2012-01-12 23:20:24
mlma(½ð±Ò+20): ¡ïÓаïÖú 2012-01-13 08:16:17
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