Crystallography Open Database

Information card for entry 7214891

Preview

Coordinates	7214891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Br2 Cl4 N8 Ni2 O2 S2
Calculated formula	C36 H26 Br2 Cl4 N8 Ni2 O2 S2
SMILES	c1ccc2c3c(c4c5[n](ccc4)[Ni]4([n]1c25)([OH]C)(Cl)[Cl][Ni]1([n]2cccc5c6c(c7ccc[n]1c7c25)[nH]c(n6)c1sc(Br)cc1)([OH]C)(Cl)[Cl]4)[nH]c(n3)c1sc(Br)cc1
Title of publication	Comparative structural and spectral analyses for mononuclear and dinuclear metal complexes of 2-thiophen and 2-(5-bromothiophen) imidazo[4,5-f][1,10]phenanthroline
Authors of publication	Xu, Feng; Peng, Yu-Xin; Hu, Bin; Tao, Tao; Huang, Wei
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	8023
a	8.186 ± 0.0014 Å
b	10.3316 ± 0.0017 Å
c	12.858 ± 0.002 Å
α	109.506 ± 0.002°
β	93.424 ± 0.002°
γ	102.044 ± 0.002°
Cell volume	992.6 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	0.91
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180479 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48.	7214891.cif
110988	2014-04-20	cif/ Adding structures of 7214885, 7214886, 7214887, 7214888, 7214889, 7214890, 7214891, 7214892, 7214893, 7214894 via cif-deposit CGI script.	7214891.cif