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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Crystal chemistry and binding of NO2, SCN and SeCN to Co in cobalamins
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Crystal chemistry and binding of NO2, SCN and SeCN to Co in cobalamins

机译：钴胺素中的晶体化学和NO2，SCN和SeCN与Co的结合

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摘要

Results of the accurate crystal structure determination of NO(2)Cbl.2LiCl (1), NO(2)Cbl.NaCl (2), NCSCbl (3) and NCSeCbl (4), based on synchrotron diffraction data collected at 100 K, are described. The nitro group in (1) was found to be disordered with two orientations that differ by a rotation of similar to60degrees about the Co-NO2 bond, whereas in (2) the nitro group has only one orientation. The first X-ray structural determination of a cobalamin with a Co-Se bond is reported. Comparison of the axial distances indicates that SeCN has a bond length of 2.384 (3) Angstrom and that the trans influence on the Co-N bond is only slightly greater than that of SCN. The crystals of the thiocyanate cobalamin contain both the S- and N-bonded coordination isomers in a 3:2 ratio. The structural features of the Co-S bond in cobalamins are discussed. The crystal chemistry of cobalamins is discussed in terms of packing of roughly spherical molecules. The unit-cell parameters can be used to group the cobalamins' crystal structures in different arrays intermediate between distorted hexagonal close packing and primitive hexagonal arrangements. The structural features of cobalamins, and of cobaloximes that have the same axial fragment as the cobalamins, are reviewed and discussed in terms of the cis influence of the equatorial ligand. [References: 25]
机译：根据在100 K下收集的同步加速器衍射数据，准确确定了NO（2）Cbl.2LiCl（1），NO（2）Cbl.NaCl（2），NCSCbl（3）和NCSeCbl（4）的晶体结构，描述。发现（1）中的硝基具有两个取向的无序，这两个取向的差异是围绕Co-NO 2键旋转了相似的60度，而在（2）中，硝基只有一个取向。报道了具有Co-Se键的钴胺素的首次X射线结构测定。轴向距离的比较表明，SeCN的键长为2.384（3）埃，对Co-N键的反式影响仅略大于SCN。硫氰酸盐钴胺素的晶体含有3：2比率的S键和N键配位的异构体。讨论了钴胺素中Co-S键的结构特征。钴胺素的晶体化学是根据大致球形分子的堆积进行讨论的。晶胞参数可用于将钴胺素的晶体结构分组在扭曲的六角形紧密堆积和原始六角形排列之间的不同阵列中。根据赤道配体的顺式影响，对钴胺素的结构特征以及与钴胺素具有相同轴向片段的钴胺肟的结构特征进行了审查和讨论。 [参考：25]

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