Crystallography Open Database

Information card for entry 4321432

Preview

Coordinates	4321432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H110 Co2 N4 Na2 O16 S6
Calculated formula	C74 H24 Co2 N4 Na2 O19.832 S6
SMILES	[Co]12345Sc6ccccc6C(=O)[O]1[Na]1([O]3C(=O)c3c(S2)cccc3)([O]5C(=O)c2c(S4)cccc2)([O][Na]23([O]4[Co]56(Sc7ccccc7C4=O)(Sc4ccccc4C(=O)[O]25)Sc2ccccc2C(=O)[O]36)([O]1)[OH2])[OH2].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O.O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O.O
Title of publication	Unprecedented Stabilization of Cobalt(II) in a Tetrahedral S2O2 Environment: The Use of a Redox-Noninnocent Ligand
Authors of publication	Núria Duran; William Clegg; Lourdes Cucurull-Sánchez; Robert A. Coxall; Hermas R. Jiménez; José-María Moratal; Francesc Lloret; Pilar González-Duarte
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4821 - 4832
a	12.168 ± 0.0002 Å
b	17.9288 ± 0.0002 Å
c	19.1155 ± 0.0002 Å
α	90°
β	92.659 ± 0.002°
γ	90°
Cell volume	4165.7 ± 0.09 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
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	0.0792
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for all reflections	0.2054
Weighted residual factors for significantly intense reflections	0.185
Goodness-of-fit parameter for all reflections	1.125
Goodness-of-fit parameter for significantly intense reflections	1.123
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
179317 (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 4/32/14.	4321432.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.	4321432.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321432.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321432.cif
18803	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321432 via cif-deposit CGI script.	4321432.cif