Crystallography Open Database

Information card for entry 4503165

Preview

Coordinates	4503165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Ca2 O6
Calculated formula	C12 H8 Ca2 O6
SMILES	c1(C(=O)[O-])cc2c(cc(C(=O)[O-])cc2)cc1.[OH-].[OH-].[Ca+2].[Ca+2]
Title of publication	Hydrothermal Crystallization of Three Calcium-Based Hybrid Solids with 2,6-Naphthalene- or 4,4′-Biphenyl-Dicarboxylates
Authors of publication	Volkringer, Christophe; Marrot, Jérôme; Férey, Gérard; Loiseau, Thierry
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	685
a	12.627 ± 0.002 Å
b	7.8053 ± 0.0013 Å
c	5.8555 ± 0.001 Å
α	90°
β	95.954 ± 0.003°
γ	90°
Cell volume	573.99 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0454
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179562 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503165.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503165.cif
41393	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503165 via cif-deposit CGI script.	4503165.cif