Crystallography Open Database

Information card for entry 7008852

Preview

Coordinates	7008852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H30 Cu N2 Na2 O18 P2
Calculated formula	C10 H30 Cu N2 Na2 O18 P2
SMILES	[Cu]12([n]3c(c4[n]1cccc4)cccc3)(OP(=O)(OP(=O)(O2)[O-])[O-])[OH2].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O
Title of publication	Polynuclear complexes with bridging pyrophosphate ligands: synthesis and characterisation of {[(bipy)Cu(H2O)(µ-P2O7)Na2(H2O)6]·4H2O}, {[(bipy)Zn-(H2O)(µ-P2O7)Zn(bipy)]2·14H2O} and {[(bipy)(VO)2]2(µ-P2O7)]·5H2O}
Authors of publication	Doyle, Robert P.; Nieuwenhuyzen, Mark; Kruger, Paul E.
Journal of publication	Dalton Transactions
Year of publication	2005
Journal issue	23
Pages of publication	3745
a	7.0076 ± 0.0005 Å
b	11.0802 ± 0.0008 Å
c	16.0917 ± 0.0012 Å
α	91.725 ± 0.001°
β	97.82 ± 0.001°
γ	90.362 ± 0.001°
Cell volume	1237.2 ± 0.16 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0489
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179792 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/88.	7008852.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7008852.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008852.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008852.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7008852.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008852.cif