Crystallography Open Database

Information card for entry 4315749

Preview

Coordinates	4315749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H29 I N4 Ni S
Calculated formula	C15 H29 I N4 Ni S
SMILES	[I-].[Ni]12(SC(C[N]31CCC[N]2(CC3)C)(C)C)=C1N(C=CN1C)C
Title of publication	Orientation and Stereodynamic Paths of Planar Monodentate Ligands in Square Planar Nickel N2S Complexes
Authors of publication	Roxanne M. Jenkins; Michael L. Singleton; Lauren A. Leamer; Joseph H. Reibenspies; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5503 - 5514
a	13.963 ± 0.005 Å
b	12.042 ± 0.005 Å
c	12.364 ± 0.005 Å
α	90 ± 0.005°
β	110.946 ± 0.005°
γ	90 ± 0.005°
Cell volume	1941.5 ± 1.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179237 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/57.	4315749.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315749.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315749.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4315749.cif
8909	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315749 via cif-deposit CGI script.	4315749.cif