Crystallography Open Database

Information card for entry 4509071

Preview

Coordinates	4509071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H24 Ca N2 O15 P4
Calculated formula	C6 H24 Ca N2 O15 P4
SMILES	O.O.[Ca]1([OH2])([OH2])OP(=O)(O)C[NH+](CP(=O)(O)O2)CC[NH+](CP(=O)(O)O1)CP(=O)(O)O[Ca]21([OH2])([OH2])OP(=O)(O)C[NH+](CP(=O)(O)[O-])CC[NH+](CP(=O)(O)O1)CP(=O)(O)[O-]
Title of publication	Inorganic−Organic Hybrid Molecular Ribbons Based on Chelating/Bridging, “Pincer” Tetraphosphonates, and Alkaline-Earth Metals
Authors of publication	Demadis, Konstantinos D.; Barouda, Eleni; Stavgianoudaki, Nikoleta; Zhao, Hong
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	3
Pages of publication	1250
a	13.206 ± 0.003 Å
b	10.368 ± 0.002 Å
c	13.763 ± 0.003 Å
α	90°
β	97.367 ± 0.018°
γ	90°
Cell volume	1868.9 ± 0.7 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	0.0439
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179626 (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 4/50/90.	4509071.cif
97095	2014-01-29	cif/ Adding structures of 4509070, 4509071, 4509072 via cif-deposit CGI script.	4509071.cif