四(μ-2,3,6-三甲氧基苯甲酸酯-κO:κO′)双[(甲醇)铜(II)]的晶体结构:羧酸桥上的大旋转苯甲酸酯环

IF 0.1 Q4 CRYSTALLOGRAPHY
M. Mikuriya, C. Yamakawa, Kensuke Tanabe, Raigo Nukita, D. Yoshioka, R. Mitsuhashi, M. Handa, M. Tsuboi
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引用次数: 0

摘要

X射线用于晶体Bruker X射线衍射仪(SMART APEX)α辐射。晶体数据SHELXT-2014的固有结构,方法制备了氢原子在其计算中与2,3,6-三甲氧基苯甲酸(H236 tmbz)、四(μ-2,3,6-三甲氧基苯甲酰-κO:κO′)双[(甲醇)铜(II)]、[Cu2(236 tmbz,晶体结构由90K下的单晶X射线结构分析确定。它在三斜空间群P1中结晶,a=7.4282(11)Å,b=12.2389(18)Å、c=13.3158(19)Å。α=115.128(2)°,β=95.396(3)°,γ=91.086(2)℃,V=1088.8(3)Å3,D X=1.580 g/cm3,Z=1。对于所有4894个独立反射,R1[I>2σ(I)]和wR2(所有数据)值分别为0.0513和0.1207。两个铜原子由四个2,3,6-三甲氧基苯甲酰基配体以顺-顺模式桥接,与顶端甲醇分子形成双核簇合物(Cu··Cu 2.6071(8)Å)。苯甲酸苯环以74.9(2)和44.6(3)°的旋转角(f rot)大量旋转到桥接的OCO部分。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Crystal Structure of Tetrakis(μ-2,3,6-trimethoxybenzoato-κO:κO′)bis[(methanol)copper(II)]: Largely Rotated Benzoate Ring to the Carboxylato Bridge
X-ray for the crystal Bruker X-ray diffractometer (SMART APEX) α radiation. Crystal data The structure intrinsic with SHELXT-2014, methods Hydrogen atoms at their calculated the A dinuclear copper(II) carboxylate with 2,3,6-trimethoxybenzoic acid (H236-tmbz), tetrakis( μ -2,3,6-trimethoxybenzoato-κ O : κ O ′ )bis[(methanol)copper(II)], [Cu 2 (236-tmbz) 4 (CH 3 OH) 2 ], was prepared, and the crystal structure was determined by a single-crystal X-ray structure analysis at 90 K. It crystallizes in the triclinic space group P 1 with a = 7.4282(11)Å, b = 12.2389(18)Å, c = 13.3158(19)Å, α = 115.128(2) ° , β = 95.396(3) ° , γ = 91.086(2) ° , V = 1088.8(3)Å 3 , D x = 1.580 g/cm 3 , and Z = 1. The R 1 [ I > 2 σ ( I )] and wR 2 (all data) values are 0.0513 and 0.1207, respectively, for all 4894 independent reflections. The two copper atoms are bridged by four 2,3,6-trimethoxybenzoato ligands in a syn - syn mode to form a dinuclear cluster (Cu···Cu 2.6071(8)Å) with the apical methanol molecules. The benzoate phenyl rings are largely rotated to the bridging OCO moieties with a rotation angle ( f rot ) of 74.9(2) and 44.6(3) ° .
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来源期刊
CiteScore
0.60
自引率
50.00%
发文量
17
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