Crystallography Open Database

Information card for entry 1500008

Preview

Coordinates	1500008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H112 Cl7 Co6 N24 O26 P5
Calculated formula	C24 H96 Cl7 Co6 N24 O26 P5
SMILES	[Co]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)OP1(=O)O[Co]24([NH2]CC[NH2]2)([NH2]CC[NH2]4)OP(O)(O3)=[O][Co]23([NH2]CC[NH2]2)([NH2]CC[NH2]3)O1.[Co]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)OP1(=O)O[Co]24([NH2]CC[NH2]2)([NH2]CC[NH2]4)OP(O)(O3)=[O][Co]23([NH2]CC[NH2]2)([NH2]CC[NH2]3)O1.P(=O)(O)(O)[O-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O
Title of publication	A trinuclear cobalt(III) phosphate complex with a novel molecular structure: Synthesis and crystal structure of {[Co(en)~2~]~3~(PO~4~)(HPO~4~)}~2~(H~2~PO~4~)Cl~7~.6H~2~O
Authors of publication	Rajni Sharma; Raj Pal Sharma; Ritu Bala; Miguel Quirós; Juan M. Salas
Journal of publication	Inorganic Chemistry Communications
Year of publication	2006
Journal volume	9
Pages of publication	782 - 784
a	12.8349 ± 0.0009 Å
b	18.7451 ± 0.0013 Å
c	16.002 ± 0.0011 Å
α	90°
β	109.23 ± 0.001°
γ	90°
Cell volume	3635.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1500008.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1500008.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1500008.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1500008.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	1500008.cif
457	2008-10-13	Depositing files from Acta-Cryst-B-2008_02-04, Acta-Cryst-C-2008_03-08, and personal contributions.	1500008.cif