Crystallography Open Database

Information card for entry 4320642

4320641 << 4320642 >> 4320643

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Coordinates	4320642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu3 Fe2 H0 Na16 O142.75 P4 W28
Calculated formula	Cu3 Fe2 Na16 O142.75 P4 W28
SMILES	[W]1234(=O)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(O[W]%12%13(O6)(O[W]6%14(O5)(O[W]5%15(O2)(=O)O[W]2%16(O3)(O[W](O8)(O1)(=O)([O]2=P([O]479)([O]65)[O]%10%12)=[O][Cu]12([O]=[W]34(O%11)(O[W]56(O%13)(O[W]78(O%14)(O[W]9%10(O%15)(=[O][Cu]([O]=%16)([OH2])(O1)([O]2=P([O]79)([O]35)[O]1[Fe]235([O]=%10)[O]8[Cu]789([O]6[Fe]6%101([O]=4)[O]=[W]14%11([O]%12[W]%13(=[O]8)(O[W]8%14([O]%15[W]%16(=[O]3)(O[W]3%17(=[O]2)([O]([W](=[O]6)(O4)(=O)(O3)O[W]234(O[W]6%18(O%11)(O[W]%11%19(O%13)(O[W]%13%20(O%14)(O[W]%14%21(O%16)(O[W]%16(O%17)(=O)(O2)[O]3=P([O]23[W]%17(O%16)(O%21)(O[W]3(O4)(O%18)(=O)O[W]2(O%20)(O%19)(O%17)=O)=O)([O]%13%14)[O]6%11)=O)=O)=O)=O)=O)=P%12%15[O]59%10)=O)(=O)O8)(=[O]7)=O)(=O)O1)=O)[OH2])[OH2])=O)=O)=O)=O)([OH2])[OH2])=O)=O)=O)=O.[Na+].[Na+].[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
Title of publication	Asymmetric Sandwich-Type Polyoxoanions. Synthesis, Characterization, and X-ray Crystal Structures of Diferric Complexes [TMIIFeIII2(P2W15O56)(P2TMII2W13O52)]16-, TM = Cu or Co
Authors of publication	Travis M. Anderson; Kenneth I. Hardcastle; Nelya Okun; Craig L. Hill
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6418 - 6425
a	13.4413 ± 0.0009 Å
b	21.259 ± 0.0015 Å
c	25.5207 ± 0.0018 Å
α	80.475 ± 0.002°
β	85.555 ± 0.002°
γ	89.563 ± 0.002°
Cell volume	7170.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0803
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4320642.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320642.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320642.cif
17838	2011-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4320642 via cif-deposit CGI script.	4320642.cif