Crystallography Open Database

Information card for entry 4115579

Preview

Coordinates	4115579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 Cl Cu O4 S4
Calculated formula	C18 H32 Cl Cu O4 S4
SMILES	[Cu]123[S]4[C@H]5CCCC[C@@H]5[S]1CCC[S]2C1CCCCC1[S]3CCC4.Cl(=O)(=O)(=O)[O-].[Cu]123[S]4[C@@H]5CCCC[C@H]5[S]1CCC[S]2C1CCCCC1[S]3CCC4.Cl(=O)(=O)(=O)[O-]
Title of publication	Direct Evidence for a Geometrically Constrained "Entatic State" Effect on Copper(II/I) Electron-Transfer Kinetics As Manifested in Metastable Intermediates
Authors of publication	Qiuyue Yu; Cynthia A. Salhi; Edna A. Ambundo; Mary Jane Heeg; L. A. Ochrymowycz; D. B. Rorabacher
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5720 - 5729
a	10.916 ± 0.002 Å
b	15.602 ± 0.003 Å
c	13.66 ± 0.003 Å
α	90°
β	91.87 ± 0.03°
γ	90°
Cell volume	2325.2 ± 0.8 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178926 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55.	4115579.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4115579.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115579.cif
69171	2012-12-03	cif/ Adding structures of 4115579 via cif-deposit CGI script.	4115579.cif