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（ＱＨ）３［Ｍｏ２Ｏ４（■）（ＮＣＳ）４］Ｈ２Ｏ（Ⅰ）斜方晶系，空间群Ｐ２１２１２１；晶胞参数 ａ＝１１．１９６（８），ｂ＝１６．５５８（８），ｃ＝２１．８６７（８）Ａ，ｄｍ＝１．６５ｇ／ｃｍ３，ｚ＝４（ｄｃ＝１．６５１ｇ／ｃｍ３）． （ＱＨ）３［Ｍｏ２Ｏ４（ＣＨ３ＯＨ）（ＮＣＳ）５］（Ⅰ）三斜晶系，空间群ＰＴ；晶胞参数ａ＝１０．５９３（３），ｂ＝ １１．２６６（７），ｃ＝１６．７９５（９），α＝１０２．５８（５），β＝９０．４５（５），ｖ＝９５．１８（４）°，ｄｍ＝１．６５ｇ／ｃｍ３， ｚ＝２，（ｄｃ＝１．６５２ｇ／ｃｍ３）。晶体结构用直接法，Ｐａｔｔｅｒｓｏｎ函数法和Ｆｏｕｒｉｅｒ合成法解出，经 全矩阵最小二乘方精修，偏离因子Ｒ（Ⅰ）＝０．０７９和Ｒ（Ⅱ）＝０．０８０。结构分析结果说明（Ⅰ）和（Ⅱ） 与其他双氧桥双核钼（Ｖ）结构类似，由共享二个桥氧的一对扭歪八面体组成。但两个钼原子的配位 环境是不对称的。在两个晶体结构中。桥氧与喹啉氢阳离子都生成Ｏｂ…Ｈ－Ｎ氢键。
(QH) 3 [Mo2O4 (■) (NCS) 4] H2O (Ⅰ) orthorhombic system with space group P212121; cell parameters a = 11.196 (8), b = 16.558 21.867 (8) A, dm = 1.65 g / cm3, z = 4 (dc = 1.651 g / cm3). (QH) 3 [Mo2O4 (CH3OH) (NCS) 5] (Ⅰ) triclinic system with space group PT; unit cell parameters a = 10.593 (3), b = 11.266 (7), α = 102.58 (5), β = 90.45 (5), v = 95.18 (4) °, dm = 1.65g / cm3, z = 2, .652 g / cm3). The crystal structure was solved by the direct method, the Patterson function method and the Fourier synthesis method, and was refined by full matrix least square method. The deviations R (Ⅰ) = 0.079 and R (Ⅱ) = 0.080. Structural analysis shows that (Ⅰ) and (Ⅱ) are similar to the other dioxaboric binuclear molybdenum (V) structures and consist of a pair of twisted octahedra sharing two bridging oxygen atoms. However, the coordination of the two molybdenum atoms is not symmetrical. In two crystal structures. Both bridging oxygen and quinoline hydrogen cations generate Ob ... H-N hydrogen bonds.