Crystallography Open Database

Information card for entry 7203434

7203433 << 7203434 >> 7203435

Preview

Coordinates	7203434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Ca Co2 N4 O16
Calculated formula	C12 H16 Ca Co2 N4 O16
SMILES	C1(=O)O[Co]23([NH2]CC[NH2]2)(OC1=O)OC(=O)C(O3)=O.[Ca+2].C1(=O)C(=O)O[Co]23([NH2]CC[NH2]2)(O1)OC(=O)C(=O)O3
Title of publication	Coordination bonds and strong hydrogen bonds giving a framework material based on a 4- and 8-connected net in [Ca[Co(en)(oxalato)<small><sub>2</sub></small>]<small><sub>2</sub></small>]<small><sub><i>n</i></sub></small>
Authors of publication	Cédric Borel; Mikael Håkansson; Lars Öhrström
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	9
Pages of publication	666
a	8.898 ± 0.003 Å
b	8.898 ± 0.003 Å
c	7.679 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	608 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.178
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
180365 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/34.	7203434.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203434.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203434.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203434.cif