Crystallography Open Database

Information card for entry 4322029

4322028 << 4322029 >> 4322030

Preview

Coordinates	4322029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 F6 N2 Ni O3 S2
Calculated formula	C24 H30 F6 N2 Ni O3 S2
SMILES	[Ni]12([N](=C(C(=[N]2c2ccc(cc2)C)CC)CC)c2ccc(cc2)C)SC(=C(S1)C(F)(F)F)C(F)(F)F.O.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	10.224 ± 0.002 Å
b	12.529 ± 0.003 Å
c	13.017 ± 0.003 Å
α	102.49 ± 0.03°
β	109.39 ± 0.03°
γ	94.08 ± 0.03°
Cell volume	1517 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1473
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for all reflections	0.3064
Weighted residual factors for significantly intense reflections	0.2614
Goodness-of-fit parameter for all reflections	0.932
Goodness-of-fit parameter for significantly intense reflections	1.119
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
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.	4322029.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.	4322029.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322029.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322029.cif
19919	2011-05-31	../uploads/cif-deposit/cod/cif Adding structures of 4322029 via cif-deposit CGI script.	4322029.cif