Moon Dohyun, Jeon Sunghwan, Lim Woo Taik, Ryoo Keon Sang, Choi Jong-Ha
Pohang Accelerator Laboratory, POSTECH, Pohang 37673, Republic of Korea.
Department of Chemistry, Andong National University, Andong 36729, Republic of Korea.
Acta Crystallogr E Crystallogr Commun. 2021 May 28;77(Pt 6):677-680. doi: 10.1107/S205698902100551X. eCollection 2021 Jun 1.
The crystal structure of the new double Cu complex salt, [Cu()(HO)][Cu()]Br·2HO ( = 3,14-diethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.0]docosane, CHN) has been determined using synchrotron radiation. The asymmetric unit contains one half of a [Cu()(HO)] cation, one half of a [Cu()] cation (both completed by crystallographic inversion symmetry), two bromide anions and one water solvent mol-ecule. The Cu atom in the first complex exists in a tetra-gonally distorted octa-hedral environment with the four N atoms of the macrocyclic ligand in equatorial and two aqua ligands in axial positions, whereas the Cu atom in the second complex exists in a square-planar environment defined by the four nitro-gen atoms of the macrocyclic ligand. The two macrocyclic rings adopt the most stable -III configuration with normal Cu-N bond lengths from 2.016 (3) to 2.055 (3) Å and an axial Cu-O bond length of 2.658 (4) Å. The crystal structure is stabilized by inter-molecular hydrogen bonds involving the macrocycle N-H or C-H groups and the O-H groups of water mol-ecules as donor groups, and the O atoms of water mol-ecules and bromide anions as acceptor groups, giving rise to a one-dimensional network extending parallel to [100].
新型双铜配合物盐[Cu()(HO)][Cu()]Br·2HO（= 3,14 - 二乙基 - 2,6,13,17 - 四氮杂三环[16.4.0.0]二十二烷，CHN）的晶体结构已通过同步辐射确定。不对称单元包含半个[Cu()(HO)]阳离子、半个[Cu()]阳离子（均通过晶体学反演对称性完成）、两个溴离子阴离子和一个水分子溶剂分子。第一个配合物中的铜原子存在于一个四方畸变的八面体环境中，大环配体的四个氮原子处于赤道位置，两个水配体处于轴向位置，而第二个配合物中的铜原子存在于由大环配体的四个氮原子定义的平面正方形环境中。两个大环采用最稳定的 -III构型，正常的Cu - N键长为2.016(3)至2.055(3) Å，轴向Cu - O键长为2.658(4) Å。晶体结构通过分子间氢键得以稳定，其中大环的N - H或C - H基团以及水分子的O - H基团作为供体基团，水分子的O原子和溴离子阴离子作为受体基团，形成了一个平行于[100]延伸的一维网络。
