Crystallography Open Database

Information card for entry 2242063

2242062 << 2242063 >> 2242064

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Structure parameters

Chemical name	μ~6~-Chlorido-nonakis(μ-4-chloropyrazolato)bis-μ~3~-methoxo-hexacopper(II)
Formula	C29 H24 Cl10 Cu6 N18 O2
Calculated formula	C29 H24 Cl10 Cu6 N18 O2
SMILES	c1[n]2n(cc1Cl)[Cu]134[O]5(C)[Cu]678([n]9cc(cn9[Cu]925n2[n](cc(c2)Cl)[Cu]25%10[Cl]%11169[Cu]17(n6cc(c[n]26)Cl)([n]2cc(cn2[Cu]%11([n]2cc(cn25)Cl)(n2[n]3cc(c2)Cl)[O]%101C)Cl)[n]1n8cc(Cl)c1)Cl)n1cc(c[n]41)Cl
Title of publication	Crystal structure of μ~6~-chlorido-nonakis(μ-4-chloropyrazolato)bis-μ~3~-methoxo-hexacopper(II)
Authors of publication	Shi, Kaige; Mathivathanan, Logesh; Raptis, Raphael G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	266 - 269
a	16.565 ± 0.003 Å
b	18.474 ± 0.004 Å
c	14.606 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4469.8 ± 1.6 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
193933 (current)	2017-03-05	cif/ hkl/ Adding structures of 2242063 via cif-deposit CGI script.	2242063.cif 2242063.hkl