Crystallography Open Database

Information card for entry 1512821

Preview

Coordinates	1512821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 Cl6 Cu2 O18
Calculated formula	C33 H34 Cl6 Cu2 O18
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	8.537 ± 0.002 Å
b	11.292 ± 0.003 Å
c	21.66 ± 0.005 Å
α	90°
β	101.569 ± 0.008°
γ	90°
Cell volume	2045.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
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.	1512821.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512821.cif
90965	2013-11-21	cif/ Adding structures of 1512821 via cif-deposit CGI script.	1512821.cif