Crystallography Open Database

Information card for entry 4340850

Preview

Coordinates	4340850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cr H96 Na13 O103 P2 W14
Calculated formula	Cr Na13 O98 P2 W14
SMILES	P123[O][W]45(O[W]678(O[W]9%10%11(=O)[O]27[W](O%10)(O8)(O[W]2(O1)(O[W]1(O[W](O1)(O4)(=O)(=O)[O]59)(=O)(=O)[O]%112)(=O)=O)(=[O][Cr]12([O]=6)([O]=3)[O]=[W]345(O[W]678(O[W]9(O3)([O]56P3(O[W]5(O4)(O[W]4(O[W]6(O4)(O[W](O3)(O9)(=O)(=O)[O]76)(=O)=O)(=O)(=O)[O]85)(=O)=O)=[O]2)(=[O]1)=O)=O)=O)=O)=O)(=O)=O.[Na+].[Na+].O.O.O.[Na+].O.[Na+].O.O.O.O.[Na+].O.[Na+].[Na+].[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [Cr(III)(HX(V)W7O28)2](13-) (X = P, As) with Exceptionally Large Magnetic Anisotropy.
Authors of publication	Liu, Wenjing; Christian, Jonathan H.; Al-Oweini, Rami; Bassil, Bassem S.; van Tol, Johan; Atanasov, Mihail; Neese, Frank; Dalal, Naresh S.; Kortz, Ulrich
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	17
Pages of publication	9274 - 9283
a	10.4928 ± 0.0003 Å
b	10.9461 ± 0.0003 Å
c	20.8919 ± 0.0006 Å
α	85.182 ± 0.001°
β	77.276 ± 0.001°
γ	67.355 ± 0.001°
Cell volume	2160.17 ± 0.11 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	0.0324
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179511 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/08.	4340850.cif
122959	2014-09-06	cif/ Updating files of 4340850, 4340851 Original log message: Adding full bibliography for 4340850--4340851.cif.	4340850.cif
122248	2014-08-20	cif/ Adding structures of 4340850 via cif-deposit CGI script.	4340850.cif