Crystallography Open Database

Information card for entry 4335580

Preview

Coordinates	4335580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 Ca N2 O13 P4
Calculated formula	C12 Ca N2 O13 P4
SMILES	C(P(=O)(O)[O-])N(CP(=O)(O)O)Cc1cc(CN(CP(=O)([O-])O)CP(=O)(O)O)ccc1.[Ca+2].O
Title of publication	Structural Variability in Multifunctional Metal Xylenediaminetetraphosphonate Hybrids
Authors of publication	Rosario M. P. Colodrero; Giasemi K. Angeli; Montse Bazaga-Garcia; Pascual Olivera-Pastor; Didier Villemin; Enrique R. Losilla; Estefania Q. Martos; Gary B. Hix; Miguel A. G. Aranda; Konstantinos D. Demadis; Aurelio Cabeza
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8770 - 8783
a	22.2105 ± 0.0011 Å
b	10.8441 ± 0.0004 Å
c	8.6118 ± 0.00028 Å
α	90°
β	90°
γ	90°
Cell volume	2074.18 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P m n b
Hall space group symbol	-P 2bc 2a
RFsqd	0.07106
Goodness-of-fit parameter for all reflections	2.07
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.2998 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179458 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/55.	4335580.cif
101514	2014-02-14	cif/ Adding structures of 4335580 via cif-deposit CGI script.	4335580.cif