Redetermination of the X-ray structure of nitroxylcobalamin: Base-on nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole) bond distance

Hassanin H.A.; El-Shahat M.F.; Debeer S.; Smith C.A.; Brasch N.E.

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Redetermination of the X-ray structure of nitroxylcobalamin: Base-on nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole) bond distance

机译：重新确定硝化棉胺的X射线结构：硝化棉碱性化合物的Co-N（二甲基苯并咪唑）键距非常长

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The X-ray structures of three new crystals of nitroxylcobalamin (NOCbl) have been determined. Unlike our earlier reported structure in which NOCbl was partially oxidized (L. Hannibal, C. A. Smith, D. W. Jacobsen and N. E. Brasch, Angew. Chem., Int. Ed. 2007, 46, 5140), the O atom of the nitroxyl ligand is located in a single position with a NO bond distance of 1.12-1.14 ?, consistent with a double bond. The Co-N-O angle is in the 118.9-120.3 ? range. The α-axial Co-N(dimethylbenzimidazole) (Co-NB3) bond distance is a remarkable 2.32-2.35 ? in length, ～0.1 ? longer than that reported for all other cobalamin structures. The change in the Gibbs free energy for the base-on/base-off equilibrium now correlates extremely well with the Co-NB3 bond distance, as observed for other cobalamins.

机译：已经确定了三个新的硝基氧代烟酰胺（NOCbl）晶体的X射线结构。与我们早先报道的NOCbl被部分氧化的结构不同（L. Hannibal，CA Smith，DW Jacobsen和NE Brasch，Angew。Chem。，Int。Ed。2007，46，5140），硝酰基配体的O原子位于NO键距离为1.12-1.14Ω的单位置与双键一致。 Co-N-O角在118.9-120.3？范围。 α-轴Co-N（二甲基苯并咪唑）（Co-NB3）的键距显着为2.32-2.35？长〜0.1？比所有其他钴胺素结构的报道更长。正如其他钴胺素所观察到的那样，基于基态/基态平衡的吉布斯自由能的变化现在与Co-NB3键距非常相关。

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《Dalton transactions: An international journal of inorganic chemistry》 |2010年第44期|共5页
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Hassanin H.A.; El-Shahat M.F.; Debeer S.; Smith C.A.; Brasch N.E.;
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1. Redetermination of the X-ray structure of nitroxylcobalamin: Base-on nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole) bond distance [J] . Hassanin H.A., El-Shahat M.F., Debeer S., Dalton transactions: An international journal of inorganic chemistry . 2010,第44期

机译：重新确定硝化棉胺的X射线结构：硝化棉碱性化合物的Co-N（二甲基苯并咪唑）键距非常长
2. Hierarchical Co-N microballs with heterostructure exhibiting superior electrochemical properties for water splitting and reduction of I-3(-) [J] . Cao Hongshuai, Gong Xue, Liu Tengfei, Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2019,第期

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3. Bond valence sums in coordination chemistry. Calculation of the oxidation state of chromium in complexes containing only Cr-O bonds and a redetermination of the crystal structure of potassium tetra(peroxo)chromate(V) [J] . Wood RM., Palenik RC., Palenik GJ., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2000,第10期

机译：配位化学中的键价和。计算仅含Cr-O键的配合物中铬的氧化态并重新确定四（过氧）铬酸钾（V）的晶体结构
4. Direct Bonding of Multiple Curved, Wedged and Structured Silicon Wafers as X-Ray Mirrors [C] . B. Landgraf, R. Gunther, G. Vacanti, PRiME Joint International Meeting of the Electrochemical Society, the Electrochemical Society of Japan, and the Korean Electrochemical Society . 2016

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6. Redetermination of the X-ray structure of nitroxylcobalamin: base-on nitroxylcobalamin exhibits a remarkably long Co–N(dimethylbenzimidazole) bond distance [O] . Hanaa A. Hassanin, Mohamed F. El-Shahat, Serena DeBeer, -1

机译：基上nitroxylcobalamin表现出显着长的CO-N（dimethylbenzimidazole）键距：nitroxylcobalamin的透视结构的重新确定
7. Nature of Ar bonding to small Co-n(+) clusters and its effect on the structure determination by far-infrared absorption spectroscopy [O] . Gehrke, R., Gruene, P., Fielicke, A., 2009

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8. X-ray Photoelectron Spectra of N-Methyltetraphenylporphyrins: Evidence for a Correlation of Binding Energies with Metal-Nitrogen Bond Distances [R] . Lavallee, D. K., Brace, J., Winograd, N. 1978

机译：N-甲基四苯基卟啉的X射线光电子能谱：结合能与金属 - 氮键距离相关性的证据

Redetermination of the X-ray structure of nitroxylcobalamin: Base-on nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole) bond distance

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