Crystal and molecular structure of tin bisphthalocyanine at 300 K (monoclinic form)
Crystal and molecular structure of tin bisphthalocyanine at 300 K (monoclinic form)
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300 K 下双酞菁锡的晶体和分子结构（单斜晶型）
DOI：
10.1016/0925-8388(94)90063-9
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发表时间：
1994
影响因子：
6.2
通讯作者：
R. Kubiak
中科院分区：
文献类型：
--
作者：
J. Janczak;R. Kubiak
合成了一种新晶型的锡酞菁[（C32 H16 N8）2Sn，SnPc 2].晶体为单斜晶系，空间群和晶胞尺寸（在300 K时）为：C2/c，a= 18.754（4），B= 18.759（4），c= 15.357（3）A，β= 115.06（4）°，V= 4894.1（2）A 3，Z= 4，D o（漂浮）= 1.54 g cm− 1，D c= 1.552 g cm− 3。晶体结构通过块对角最小二乘法使用所有原子（除H原子外）的各向异性温度因子进行精修，得到R= 0.039，wR= 0.027和S= 1.31。这两个酞菁环与分子中心的锡原子形成了一个π型络合物。在该α型大分子中酞菁平面之间的距离等于2.57 π。两个酞菁部分相对于彼此旋转约38°。锡原子与八个异吲哚氮原子配位形成正方形反棱柱。Sn-N键长为2.312（3）~ 2.330（3）nm。详细的分子结构进行了比较，与正交晶型的SnPc 2和其他金属酞菁。
A new crystalline form of tin bisphthalocyanine [(C 32 H 16 N 8) 2 Sn, SnPc 2] has been synthesized. The crystal is monoclinic, space group and cell dimensions (at 300 K) are: C2/c, a= 18.754 (4), b= 18.759 (4), c= 15.357 (3) A ̊, β= 115.06 (4)°, V= 4894.1 (2) A ̊ 3, Z= 4, D o (flotation)= 1.54 g cm− 1, D c= 1.552 g cm− 3. The crystal structure was refined by the block-diagonal least-squares method using anisotropic temperature factors for all atoms (except H atoms) to give R= 0.039, wR= 0.027 and S= 1.31. The two phthalocyanine rings form a sandwich-type complex with the tin atom in the center of the molecule. The distance between phthalocyanine planes in this sandwich-type macromolecule is equal to 2.57 Å. The two phthalocyanine moieties are rotated about 38° with respect to one another. The tin atom coordinated by eight isoindole nitrogen atoms form a square antiprism. The Sn-N bond distances range from 2.312 (3) to 2.330 (3) Å. The details of the molecular structure are compared with the orthorhombic form of SnPc 2 and the other sandwich-type metallophthalocyanines.