Crystallography Open Database

Information card for entry 1512822

Preview

Coordinates	1512822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25.5 Cl2.5 N2 O8.75 Zn
Calculated formula	C26 H25.5 Cl2.5 N2 O8.75 Zn
SMILES	[Zn]([n]1ccccc1)([n]1ccccc1)(OC(=O)c1cc(O)cc(O)c1)OC(=O)c1cc(O)cc(O)c1.C(Cl)Cl.OC
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	11.236 ± 0.004 Å
b	11.941 ± 0.005 Å
c	12.956 ± 0.003 Å
α	110.64 ± 0.03°
β	98.48 ± 0.02°
γ	110.5 ± 0.03°
Cell volume	1449.1 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512822.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512822.cif
90966	2013-11-21	cif/ Adding structures of 1512822 via cif-deposit CGI script.	1512822.cif