Crystallography Open Database

Information card for entry 4306993

Preview

Coordinates	4306993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 Br Cu N4 Ni2 O4 S4
Calculated formula	C20 H40 Br Cu N4 Ni2 O4 S4
SMILES	[Ni]123S(=O)(=O)CC[N]42CCC[N]3(CCC4)CC[S]1[Cu](Br)[S]1[Ni]23S(=O)(=O)CC[N]42CCC[N]3(CCC4)CC1
Title of publication	Control of S-Based Aggregation: Designed Synthesis of NiM2 and Ni2M Trinuclear Complexes
Authors of publication	Stephen P. Jeffery; Michael L. Singleton; Joseph H. Reibenspies; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	179 - 185
a	8.467 ± 0.005 Å
b	11.6 ± 0.007 Å
c	27.87 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	2737 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1353
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
255805 (current)	2020-09-02	cif/4 Fixing Z values and formulae	4306993.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4306993.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306993.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306993.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306993.cif