Crystallography Open Database

Information card for entry 1512819

Preview

Coordinates	1512819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H60 Cl4 Cu2 N4 O20
Calculated formula	C58 H60 Cl4 Cu2 N4 O20
Title of publication	Polymorphs or solvates? Coordination of 3,5-dihydroxybenzoate to copper and zinc metal centers
Authors of publication	Linsheng Feng; Zhichao Chen; Matthias Zeller; Rudy L. Luck
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	729 - 740
a	23.893 ± 0.007 Å
b	15.673 ± 0.006 Å
c	17.237 ± 0.006 Å
α	90°
β	98.39 ± 0.03°
γ	90°
Cell volume	6386 ± 4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512819.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512819.cif
90963	2013-11-21	cif/ Adding structures of 1512819 via cif-deposit CGI script.	1512819.cif