Crystallography Open Database

Information card for entry 4322028

4322027 << 4322028 >> 4322029

Preview

Coordinates	4322028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 N4 Ni O2 S2
Calculated formula	C24 H28 N4 Ni O2 S2
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)[N](=C(C(=[N]2c1ccc(cc1)C)CC)CC)c1ccc(cc1)C.O.O
Title of publication	Structural Effects on Molecular Dipoles and Solvatochromism of Nickel(diimine)(dithiolate) Complexes
Authors of publication	Chin-Ti Chen; Sish-Yuan Liao; Kuan-Jiuh Lin; Chiung-Hsueh Chen; Tzu-Yao Jeremy Lin
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2734 - 2741
a	12.734 ± 0.003 Å
b	13.221 ± 0.003 Å
c	16.33 ± 0.003 Å
α	90°
β	90.18 ± 0.03°
γ	90°
Cell volume	2749.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1034
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for all reflections	0.241
Weighted residual factors for significantly intense reflections	0.2114
Goodness-of-fit parameter for all reflections	1.003
Goodness-of-fit parameter for significantly intense reflections	1.147
Diffraction radiation wavelength	0.7093 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179323 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/20.	4322028.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322028.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322028.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322028.cif
19918	2011-05-31	../uploads/cif-deposit/cod/cif Adding structures of 4322028 via cif-deposit CGI script.	4322028.cif