Crystallography Open Database

Information card for entry 4115722

Preview

Coordinates	4115722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 Ca Na O21 P2
Calculated formula	C12 H17 Ca Na O21 P2
SMILES	[Ca]123456([O]=C(O)CC([O]2P(=O)([OH]3)[O-])(CC(=O)O)C(=[O]1)O)([O]=C(O)CC([O]4P(=O)(O5)[O-])(CC(=O)O)C(=[O]6)O)[OH2].[Na+]
Title of publication	A Crystallographically Characterized Nine-Coordinate Calcium-Phosphocitrate Complex as Calcification Inhibitor in Vivo
Authors of publication	Konstantinos D. Demadis; John D. Sallis; Raphael G. Raptis; Peter Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	10129 - 10130
a	22.331 ± 0.003 Å
b	7.9655 ± 0.001 Å
c	13.2329 ± 0.0016 Å
α	90°
β	107.877 ± 0.002°
γ	90°
Cell volume	2240.2 ± 0.5 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 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	0.0303
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
183806 (current)	2016-06-20	cif/4-7: Fixing some wrong Z values.	4115722.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115722.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115722.cif
69444	2012-12-14	cif/ Adding structures of 4115722 via cif-deposit CGI script.	4115722.cif