Crystallography Open Database

Information card for entry 4316113

Preview

Coordinates	4316113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H38 Cu N2 Na2 O22 P2
Calculated formula	C12 H38 Cu N2 Na2 O22 P2
SMILES	[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)([OH2])OP(=O)([O-])OP(=O)(O2)[O-].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Expanding Monomeric Pyrophosphate Complexes beyond Platinum
Authors of publication	Nadia Marino; Anthony R. Vortherms; Amanda E. Hoffman; Robert P. Doyle
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6790 - 6792
a	6.9426 ± 0.0005 Å
b	10.9941 ± 0.0007 Å
c	19.4209 ± 0.0013 Å
α	100.248 ± 0.001°
β	90.574 ± 0.001°
γ	97.102 ± 0.001°
Cell volume	1446.73 ± 0.17 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179241 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/61.	4316113.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316113.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316113.cif
9303	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316113 via cif-deposit CGI script.	4316113.cif