Crystallography Open Database

Information card for entry 4505084

Preview

Coordinates	4505084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cu N2 O13 P2
Calculated formula	C12 H16 Cu N2 O13 P2
SMILES	[Cu]1234(OP(=O)(O)c5[n]3c(ccc5)C(=O)O1)OP(=O)(O)c1[n]4c(ccc1)C(=[O]2)O.O.[OH3+].O
Title of publication	Supramolecular Hydrogen-Bonded Frameworks from 6-Phosphonopyridine-2-carboxylic Acid and Transition Metal Ions
Authors of publication	Kong, Deyuan; Clearfield, Abraham
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	3
Pages of publication	1263
a	8.1235 ± 0.0005 Å
b	14.9124 ± 0.001 Å
c	15.5084 ± 0.001 Å
α	90°
β	100.571 ± 0.001°
γ	90°
Cell volume	1846.8 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
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	0.0451
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
179585 (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 4/50/50.	4505084.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505084.cif
50151	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505084 via cif-deposit CGI script.	4505084.cif