Crystallography Open Database

Information card for entry 7107443

Preview

Coordinates	7107443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 Ca N2 O8 P2
Calculated formula	C5 H6 Ca N2 O8 P2
SMILES	O.[Ca+2].OP(=O)(C(Cn1ccnc1)(O)P(=O)(O)[O-])[O-]
Title of publication	Coercing bisphosphonates to kill cancer cells with nanoscale coordination polymers
Authors of publication	Wenbin Lin; Demin Liu; Stephanie A. Kramer; Rachel C. Huxford-Phillips; Shunzhi Wang; Joseph Della Rocca
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	2668
a	13.4828 ± 0.0009 Å
b	12.6963 ± 0.0007 Å
c	6.7635 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1157.79 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
212870 (current)	2019-01-06	cif/7 Fixing some Z values and formulae	7107443.cif
180178	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/74.	7107443.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7107443.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107443.cif
34308	2012-02-16	../uploads/cif-deposit/cod/cif Adding structures of 7107442, 7107443 via cif-deposit CGI script.	7107443.cif