Crystallography Open Database

Information card for entry 4316112

Preview

Coordinates	4316112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cu N2 O8 P2
Calculated formula	C12 H12 Cu N2 O8 P2
SMILES	[Cu]12(OP(=O)(O)OP(=O)(O1)O)([OH2])[n]1cccc3ccc4ccc[n]2c4c13
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	8.1826 ± 0.0009 Å
b	20.643 ± 0.002 Å
c	8.9302 ± 0.001 Å
α	90°
β	91.123 ± 0.002°
γ	90°
Cell volume	1508.1 ± 0.3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	4316112.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316112.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316112.cif
9302	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316112 via cif-deposit CGI script.	4316112.cif