Crystallography Open Database

Information card for entry 7018475

Preview

Coordinates	7018475.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCM-14 (375 K)
Formula	C22 H24 Ca O10.5 P
Calculated formula	C22 H21 Ca O10.5 P
SMILES	c1(ccc(cc1)C(=O)[O-])[P+](c1ccc(cc1)C(=O)[O-])(C)c1ccc(cc1)C(=O)[O-].O.O.[Ca]([OH2])([OH2])[OH2]
Title of publication	CO(2) adsorption properties of a Ca(ii)-based organophosphonium coordination material.
Authors of publication	Ibarra, Ilich A.; Tan, Kristina E.; Lynch, Vincent M.; Humphrey, Simon M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	14
Pages of publication	3920 - 3923
a	17.124 ± 0.002 Å
b	17.124 ± 0.002 Å
c	17.124 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5021.3 ± 1 Å³
Cell temperature	375 ± 2 K
Ambient diffraction temperature	375 ± 2 K
Number of distinct elements	5
Space group number	199
Hermann-Mauguin space group symbol	I 21 3
Hall space group symbol	I 2b 2c 3
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7018475.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018475.cif
52111	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7018474, 7018475 via cif-deposit CGI script.	7018475.cif