Crystallography Open Database

Information card for entry 7052251

Preview

Coordinates	7052251.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(nitrato-O,O')bis(1,2-bis(diphenylphosphinoyl)benzene)Calcium(II)
Formula	C60 H48 Ca N2 O10 P4
Calculated formula	C60 H48 Ca N2 O10 P4
Title of publication	Synthesis, spectroscopic studies and structural systematics of phosphine oxide complexes with Group II metal (beryllium?barium) nitrates
Authors of publication	Davis, Martin F.; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	5
Pages of publication	782
a	21.771 ± 0.004 Å
b	10.699 ± 0.001 Å
c	24.074 ± 0.004 Å
α	90°
β	104.394 ± 0.005°
γ	90°
Cell volume	5431.5 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
180076 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/22.	7052251.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052251.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052251.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052251.cif