Crystallography Open Database

Information card for entry 4330115

Preview

Coordinates	4330115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H120 Cl6 Cu3 N12 O3 S3
Calculated formula	C69 H96 Cu3 N6 O3 S3
Title of publication	Bioinspired Enhancement of Superexchange: From 1,3,5-Trihydroxybenzene-Bridged to 1,3,5-Trimercaptobenzene-Bridged Trinuclear Copper(II) Complexes
Authors of publication	Bastian Feldscher; Hubert Theil; Anja Stammler; Hartmut Bögge; Thorsten Glaser
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8652 - 8654
a	24.936 ± 0.004 Å
b	24.936 ± 0.004 Å
c	40.088 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	21587 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179404 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/01.	4330115.cif
79363	2013-04-04	cif/ Adding structures of 4330115 via cif-deposit CGI script.	4330115.cif