Crystallography Open Database

Information card for entry 1512946

Preview

Coordinates	1512946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H74 Cl2 N2 Ni2 S15
Calculated formula	C42 H74 Cl2 N2 Ni2 S15
SMILES	[Ni]1234[Ni]5([S]1C1SC(=S)SC=1S3)([S]4C1SC(=S)SC=1S2)SC1SC(=S)SC=1S5.[N+](CCCC)(CCCC)(CCCC)CCCC.C(C[N+](CCCC)(CCCC)CCCC)CC.ClCCl
Title of publication	Studies on α-C~3~S~5~^2-^ (dmit^2^) and its dinuclear Ni(II) complex: spectroscopic and structural characterization
Authors of publication	Jonathan G. Breitzer; Thomas B. Rauchfuss
Journal of publication	Polyhedron
Year of publication	2000
Journal volume	19
Journal issue	10
Pages of publication	1283 - 1291
a	17.7947 ± 0.0005 Å
b	14.4615 ± 0.0004 Å
c	23.7863 ± 0.0006 Å
α	90°
β	102.38°
γ	90°
Cell volume	5978.8 ± 0.3 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1424
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512946.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1512946.cif
91277	2013-12-11	cif/ Adding structures of 1512946 via cif-deposit CGI script.	1512946.cif