Crystallography Open Database

Information card for entry 4503164

Preview

Coordinates	4503164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Cu N2 O10 P2
Calculated formula	C12 H10 Cu N2 O10 P2
SMILES	c12cc(cc[n]1[Cu]1([n]3c(cc(cc3)C(=O)O)P(=O)(O1)O)OP2(=O)O)C(=O)O
Title of publication	Copper Phosphonates based on 2-Phosphonic-isonicotinate: Structures and Magnetic Properties
Authors of publication	Yang, Yi-Fan; Ma, Yun-Sheng; Guo, Li-Rong; Zheng, Li-Min
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	4
Pages of publication	1213
a	19.039 ± 0.003 Å
b	7.1853 ± 0.0013 Å
c	12.355 ± 0.002 Å
α	90°
β	116.666 ± 0.003°
γ	90°
Cell volume	1510.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0461
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4503164.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503164.cif
41392	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503164 via cif-deposit CGI script.	4503164.cif