Crystallography Open Database

Information card for entry 4300149

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Coordinates	4300149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 Mo6 N4 O33 P2
Calculated formula	C36 Mo6 N4 O33 P2
SMILES	[Mo]123([O]4[Mo]5(OP(=O)(OP64=[O]4[Mo](=O)(=O)(=O)(O[Mo]7([O]6[Mo](=O)(=O)(=O)(O5)O7)(=O)(=O)=O)O[Mo]4(=O)(=O)(=O)O3)O1)(=O)(=O)O2)(=O)=O.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.O.O.O.O
Title of publication	Polyoxometalate-Diphosphate Complexes. 6.1Possible Intermediates in the Molybdate-Catalyzed Hydrolysis of Pyrophosphate: Structure of Hexamolybdopyrophosphate [(O3POPO3)Mo6O18(H2O)4]4-
Authors of publication	Ulrich Kortz
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	625 - 626
a	12.8718 ± 0.0002 Å
b	15.4366 ± 0.0001 Å
c	16.1842 ± 0.0002 Å
α	72.02°
β	74.19°
γ	83.831 ± 0.001°
Cell volume	2942.04 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
120081 (current)	2014-07-12	Adding DOIs to range 4/30 structures.	4300149.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300149.cif
31987	2012-01-04	cif/ Correcting author names in 44 entries (to avoid validation errors), mostly just case conversions but some incorrect bibliographies were also fixed.	4300149.cif
19560	2011-05-19	cif/4: Updating files and SQL entries with data from Issue 3 of Inorg. Chem. 2000	4300149.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.	4300149.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.	4300149.cif
720	2009-05-13	cod/cif/: Adding loop_ token in front of the _publ_author_name tag in all COD entries where _publ_author_name was not in a loop (this tag is loop-mandatory).	4300149.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300149.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300149.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300149.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300149.cif