Crystallography Open Database

Information card for entry 4322476

Preview

Coordinates	4322476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H22 Cl2 Cu O11 S4
Calculated formula	C10 H22 Cl2 Cu O11 S4
SMILES	[Cu]123([S]4[C@@H]5C[S]1CC[S]2CC[S]3C[C@H]4COC5)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	A Structural Strategy for Generating Rapid Electron-Transfer Kinetics in Copper(II/I) Systems
Authors of publication	Ksenia Krylova; Chandrika P. Kulatilleke; Mary Jane Heeg; Cynthia A. Salhi; L. A. Ochrymowycz; D. B. Rorabacher
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4322 - 4328
a	15.774 ± 0.002 Å
b	8.485 ± 0.005 Å
c	16.508 ± 0.009 Å
α	90°
β	112.11 ± 0.06°
γ	90°
Cell volume	2047 ± 1.9 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0896
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for all reflections	0.1112
Weighted residual factors for significantly intense reflections	0.0998
Goodness-of-fit parameter for all reflections	1.001
Goodness-of-fit parameter for significantly intense reflections	1.155
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179327 (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 4/32/24.	4322476.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.	4322476.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322476.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322476.cif
20748	2011-06-13	../uploads/cif-deposit/cod/cif Adding structures of 4322476 via cif-deposit CGI script.	4322476.cif