Crystallography Open Database

Information card for entry 7014102

Preview

Coordinates	7014102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H270 Mo20 Na28 O229 P20
Calculated formula	C26 H44 Mo20 Na28 O215 P20
SMILES	[Mo]12345([Mo]6(=O)(O1)(O2)(OP1(=O)O[Mo]27([Mo]8(=O)(O2)(O7)(OP2(=O)O[Mo]79%10([Mo]%11(=O)(O7)(O9)(OP7(=O)O[Mo]9%12%13%14([Mo]%15(=O)(O%12)(O%13)(OP%12(=O)O[Mo]%13%16%17([Mo]%18(=O)(O%13)(O%16)(OP(=O)(O4)CP(=O)(O%18)O[Mo]4%13%16%18([Mo]%19(=O)(OP%20(=O)O[Mo]%21%22([Mo]%23(=O)(OP%24(=O)O[Mo]%25%26%27([Mo](=O)(O%25)(O%26)(OP(=O)(O9)C7)(OP7(=O)CP(=O)(O[Mo]9%25%26([Mo]%28(=O)(OP%29(=O)O[Mo]%30%31%32([Mo]%33(=O)(OP(=O)(O%16)CP(=O)(O3)O%33)(O%30)(O%31)[O]=C(O%32)C)(=O)OP(=O)(O%28)C%29)(O9)(O%25)[O]=C(O%26)C)(=O)O7)O%11)[O]=C(O%27)C)(=O)OP(=O)(O%23)C%24)(O%21)(O%22)=O)(=O)(OP(=O)(O%19)C%20)=O)(O4)(O%13)[O]=C(O%18)C)=O)[O]=C(O%17)C)(=O)OP(=O)(O%15)C%12)[O]=C(O%14)C)=O)[O]=C(O%10)C)(=O)OP(=O)(O8)C2)=O)(=O)(OP(=O)(O6)C1)=O)[O]=C(O5)C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Template synthesis of [(Mo(V)2O4)(O3PCH2PO3)]n clusters (n = 3, 4, 10): solid state and solution studies.
Authors of publication	du Peloux, Charlotte; Dolbecq, Anne; Mialane, Pierre; Marrot, Jérôme; Sécheresse, Francis
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2004
Journal issue	8
Pages of publication	1259 - 1263
a	21.7983 ± 0.0001 Å
b	23.1131 ± 0.0003 Å
c	22.6727 ± 0.0003 Å
α	90°
β	97.792 ± 0.001°
γ	90°
Cell volume	11317.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1233
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179845 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/41.	7014102.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014102.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014102.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.	7014102.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014102.cif