Crystallography Open Database

Information card for entry 7008853

Preview

Coordinates	7008853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H64 N8 O30 P4 Zn4
Calculated formula	C40 H64 N8 O30 P4 Zn4
SMILES	P12(=O)O[Zn]3([OH2])(OP(=O)(O2)O[Zn]24([O]1[Zn]15([n]6c(c7cccc[n]17)cccc6)[O]4P1(=O)O[Zn]4([n]6ccccc6c6cccc[n]46)([OH2])OP(=O)(O1)O5)[n]1ccccc1c1cccc[n]21)[n]1c(c2cccc[n]32)cccc1.O.O.O.O.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	10.038 ± 0.0011 Å
b	21.299 ± 0.002 Å
c	13.6812 ± 0.0015 Å
α	90°
β	93.068 ± 0.002°
γ	90°
Cell volume	2920.8 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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.	7008853.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7008853.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008853.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008853.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.	7008853.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008853.cif