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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data
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Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data

机译：从X射线粉末和单晶数据确定颜料黄183和颜料黄191的七个相和溶剂化物的结构

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摘要

The crystal structures of two industrially produced laked yellow pigments, Pigment Yellow 183 [P.Y. 183,Сa(C_(16)H_(10)C_(12)N_4O_7S_2), a phase] and Pigment Yellow 191 [P.. 191, Ca(C_(17)Н_(13)ClN_4O_7S_2), a and β phases], were determined from laboratory X-ray powder diffraction data.The coordinates of the molecular fragments of the crystal structures were found by means of real-space methods (simulated annealing) with the program DASH. The coordinates of the calcium ions and the water molecules were determined by combining real-space methods (DASH and MARIA) and repeated Rietveld refinements (TOPAS) of the partially finished crystal structures. TOPAS was also used for 13P. the final Rietveld refinements. The crystal structure of -Y.1.83 was determined from single-crystal data. The a phases of the two pigments are isostructural, whereas the
机译：两种工业生产的色淀黄色颜料的晶体结构，颜料黄183 [P.Y. 183，Сa（C_（16_H_（10）C_（12）N_4O_7S_2），一个相]和颜料黄191 [P..191，Ca（C_（17）Н_（13）ClN_4O_7S_2），a和β相]由实验室X射线粉末衍射数据确定。用程序DASH通过实空间方法（模拟退火）找到晶体结构的分子片段的坐标。钙离子和水分子的坐标是通过结合实空间方法（DASH和MARIA）和部分完成的晶体结构的反复Rietveld精炼（TOPAS）来确定的。 TOPAS也用于13P。最后的Rietveld改进。从单晶数据确定-Y.1.83的晶体结构。两种颜料的a相是同构的，而

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