Crystallography Open Database

Information card for entry 7013096

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Coordinates	7013096.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Well-Dawson Sandwich-Type POM
Formula	As4 H120 Mn4 Na16 O172 W30
Calculated formula	As4 Mn4 Na16 O172 W30
SMILES	O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(O[W]%12%13(=O)(O8)O[W]8%14(=O)(O2)O[W]2%15(=O)(O3)O[W]3%16(=O)(O5)O[W](O6)([O]1[As](=[O]23)([O]479)[O]%128)(=O)(O%10)O[W]123(=O)O[W]45(O%16)([O]6=[As]78[O]9%10[Mn]%12%16([OH2])([O]=[W]6(=O)(O%15)(O[W]6%15(=O)(O%14)=[O][Mn]%14%17%189[O]=[W]9%19%20(=O)O[W]%21%22%23(=O)O[W]%24%25%26(=O)O[W]%27%28%29(=O)O[W]%30%31(=O)(O%24)O[W]%24%32(=O)(O%22)O[W]%22%33(=O)(O%30)O[W]%30%34(=O)(O%27)O[W]%27%35(=O)(O%28)O[W](=O)(O%25)(O%21)([O]%27=[As]([O]%26%29%31)([O]%23%24)[O]%22%30)O[W]%21%22(=O)(O[W]%23%24(=O)(O%35)O[W]%25%26(=O)(O%34)O[W]%27%28(=O)(O%33)O[W](=O)(O%32)(O%19)([O]%12%14)[O]%20[As](=[O]%22%24)([O]%12%18[Mn]%14([OH2])([O]=%23)([O]=%21)[O]([Mn]%10%12([O]=2)([O]%16%27)[O]=%25)[W](O[W](O%13)([O]76)(=O)(O%15)[O]%17%14)(=O)(O%11)(O1)[O]38)[O]%26%28)O9)O4)[O]=5)=O)=O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.[Na+].[Na+].O.[Na+].O.O.[Na+].[Na+].O.O.O.O.[Na+].[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.[Na+].O.O.O.O.O.O
Title of publication	Manganous heteropolytungstates. Synthesis and heteroatom effects in Wells?Dawson-derived sandwich complexes
Authors of publication	Mbomekalle, Israel Martyr; Keita, Bineta; Nadjo, Louis; Berthet, Patrick; Neiwert, Wade A.; Hill, Craig L.; Ritorto, Michelle D.; Anderson, Travis M.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	13
Pages of publication	2646
a	14.523 ± 0.0012 Å
b	14.7104 ± 0.0013 Å
c	19.8927 ± 0.0017 Å
α	84.326 ± 0.002°
β	81.709 ± 0.002°
γ	65.584 ± 0.002°
Cell volume	3825.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1526
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7013096.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7013096.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7013096.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.	7013096.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7013096.cif