Abstract The crystal structure of zinc nitrosylpentacyanoferrate trihydrate has been determined from three dimensional, single-crystal X-ray diffraction data. Final full-matrix least-squares refinement yielded R = 0.028 and R w = 0.028 for 791 unique reflections. ZnFe(CN) 5 NO·3H 2 O contains iron and zinc atomic centers with distorted octahedral symmetries. The compound crystallizes in the rhombohedral space group R 3 (No. 148, C 2 3i ) on a hexagonal lattice, a = 19.305(5) and c = 17.627(5) A, Z = 18, D m = 1.76(1) Mg m −3 and D x = 1.762 Mg m −3 . The lattice constants were obtained from powder diffraction data, F (30) = 38(0.011,69) and M (20)= 30.0. The iron atom is coordinated to five cyanide ligands and one nitrosyl group, while the zinc atom is coordinated to five cyanide ligands and one water molecule. FeC NZn bridging links the metal atoms. Two uncoordinated water molecules, one of which is disordered, occupy channels in the crystal. Optical, infrared, X-ray fluorescence and thermal gravimetric analyses have also been carried out. Important mean bond lengths are: ZnN = 2.110(20), FeC = 1.933(8) and CN = 1.129(6) A. Other notable bond lengths include: ZnO = 2.224(7), FeN= 1.684(9) and NO = 1.102(9) A.

中文翻译：

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亚硝酰基戊基氰铁酸锌三水合物ZnFe（CN）5NO·3H2O的合成，光谱研究和晶体结构分析

摘要从三维单晶X射线衍射数据确定了亚硝酰基戊基高铁酸锌三水合物的晶体结构。最终的全矩阵最小二乘法细化得到791个唯一反射的R = 0.028和R w = 0.028。ZnFe（CN）5 NO·3H 2 O包含具有扭曲的八面体对称性的铁和锌原子中心。该化合物在六面体晶格上的菱面体空间群R 3（No. 148，C 2 3i）中结晶，a = 19.305（5）和c = 17.627（5）A，Z = 18，D m = 1.76（1） Mg m -3，D x ＝ 1.762 Mg m -3。从粉末衍射数据获得晶格常数，F（30）＝ 38（0.011，69），M（20）＝ 30.0。铁原子与五个氰化物配体和一个亚硝酰基配位，而锌原子与五个氰化物配体和一个水分子配位。FeCNZn桥联金属原子。两个未配位的水分子（其中一个是无序的）占据了晶体中的通道。还进行了光学，红外，X射线荧光和热重分析。重要的平均键长为：ZnN= 2.110（20），FeC= 1.933（8）和CN= 1.129（6）A。其他值得注意的键长包括：ZnO= 2.224（7），Fe N= 1.684（9）和NO= 1.102（9）A.