The molecular structure of the title compound, [CuCl2(C11H20N2S)2], shows the CuII atom with a distorted tetrahedral geometry from two Cl atoms [Cu—Cl = 2.2182 (6) Å] and two thione S atoms [Cu—S = 2.3199 (6) Å]. The angles at the copper cation, which lies on a twofold rotation axis, are Cl—Cu—Cl = 142.84 (4)°, Cl—Cu—S = 94.80 (2) and 99.97 (2)°, and S—Cu—S = 132.46 (4)°. The planes of the two imidazolium rings make a dihedral angle of 76.92 (8)°.
The molecular structure of the title compound, [Ni(C19H21N2P)2]I2·2CH3CN, shows two six-membered N-heterocyclic carbene/phosphane chelate rings that form a nearly square-planar coordination geometry around the NiII atom, which lies 0.190 (1) Å above the C2P2 plane. The sum of the bond angles at the NiII atom is 358.68 (6)°, with C—Ni—P bite angles of 82.89 (5) and 84.08 (6)°. The two carbene rings make a dihedral angle of 52.65 (8)°.
The molecular structure of the title compound, [CuCl(C7H12N2S)2], shows a slightly distorted trigonal–planar coordination geometry of the Cu atom. The Cu—Cl bond measures 2.2287 (9) Å, and the two Cu—S bonds are significantly different from each other, with values of 2.2270 (10) and 2.2662 (10) Å. Also, the S—Cu—Cl angles differ, with values of 113.80 (4) and 124.42 (4)°, while the S—Cu—S angle is 121.51 (4)°. The two imidazole rings are almost parallel, making a dihedral angle of 2.1 (2)°. In the crystal, the shortest C—H⋯Cl interactions stabilize a three-dimensional network with molecules linked into centrosymmetric dimers that are stacked along the b-axis direction.
Key indicators: single-crystal X-ray study; T = 120 K; mean (C-C) = 0.003 Å; R factor = 0.033; wR factor = 0.082; data-to-parameter ratio = 21.3.In the title compound, [Fe(C 11 H 20 N 2 ) 2 (CO) 3 ], the Fe atom shows a distorted trigonal-bipyramidal geometry with three carbonyl and two carbene ligands. The latter have a cis arrangement, with a C-Fe-C angle of 90.60 (7). The Fe atom lies 0.007 (1) Å above the basal plane defined by two carbonyl and one carbene C atoms. The molecular structure is closely related to that of the isomolecular but not isotypic Ru complex with an identical cis arrangement, so, in general, bond geometries lie in expected ranges. In the crystal, C-HÁ Á ÁO hydrogen bonds link the molecules into infinite zigzag chains extending along [010].
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ExperimentalCrystal data [Fe(C 11 H 20
The molecular structure of the title compound, [ZnCl2(C11H20N2S)2], shows tetrahedral Zn coordination from two Cl ligands and two thione groups. The Zn—Cl bond lengths differ sligthly at 2.2310 (10) and 2.2396 (11) Å while the Zn—S bond lengths are equal at 2.3663 (9) and 2.3701 (10) Å. The Cl—Zn—Cl angle is 116.04 (4) and S—Zn—S is 101.98 (3)°. All other angles at the central Zn atom range from 108.108 (3) to 110.21 (4)°. The C—S—Zn angles are 100.75 (10) and 103.68 (11)°, the difference most probably resulting from packing effects, as both the C—S and both the S—Zn bonds are equal in each case. The two imidazole ring planes make a dihedral angle of 67.9 (1)°. The CH3 groups of one isopropyl moiety are disordered over two sets of sites with occupation factors of 0.567 (15) and 0.433 (15). It may be noteworthy that the isomolecular Cu complex shows a different crystal packing (group–subgroup relation) with the Cu atom lying on a twofold rotation axis. In the crystal, the shortest non-bonding contact is a C—H⋯Cl interaction. This leads to the formation of centrosymmetric dimers that are stacked along the c-axis.
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