Crystallography Open Database

Information card for entry 7113500

Preview

Coordinates	7113500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H80 Br2 Cu2 N6 Ni3 O2 S6
Calculated formula	C38 H80 Br2 Cu2 N6 Ni3 O2 S6
Title of publication	Capture of Ni^II^, Cu^I^ and Zn^II^ by thiolate sulfurs of an N~2~S~2~Ni complex: A role for a metallothiolate ligand in the acetyl-coenzyme A synthase active site
Authors of publication	Golden, Melissa L.; Rampersad, Marilyn V.; Reibenspies, Joseph H.; Darensbourg, Marcetta Y.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	15
Pages of publication	1824 - 1825
a	26.1834 ± 0.0013 Å
b	26.1834 ± 0.0013 Å
c	15.5725 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	10676 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103822
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210460 (current)	2018-09-05	cif/7/ Updating bibliography in entries 7103822, 7113500. Marking entry 7113500 as a duplicate of entry 7103822.	7113500.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113500.cif
115093	2014-06-02	cif/ Adding structures of 7113500 via cif-deposit CGI script.	7113500.cif