Crystallography Open Database

Information card for entry 8102472

Preview

Coordinates	8102472.cif

Structure parameters

Chemical name	aqua{2-[(<i>E</i>)-5-bromo-2-oxidobenzylidene- amino]ethanesulfonato}(1,10-phenanthroline)-nickel(II) ethanol solvate,
Formula	C44 H44 Br2 N6 Ni2 O12 S2
Calculated formula	C44 H44 Br2 N6 Ni2 O12 S2
Title of publication	Crystal structure of aqua-bis{(1,10-phenanthroline)-[(E)-5-bromo-2-oxidobenzylideneamino]ethanesulfonato}dinickel(II) — ethanol (1:1), Ni2(H2O)(C12H8N2)2(C9H10BrNO5S)2 · C2H5OH
Authors of publication	Xianming Chen; Shuhua Zhang; Chengmin Ge; Guangzhao Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	443
a	13.5359 ± 0.0015 Å
b	14.0612 ± 0.0017 Å
c	15.2782 ± 0.0019 Å
α	113.374 ± 0.003°
β	99.362 ± 0.002°
γ	91.253 ± 0.002°
Cell volume	2621.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102472.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102472.cif
13211	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102472 via cif-deposit CGI script.	8102472.cif