Crystallography Open Database

Information card for entry 4328374

Preview

Coordinates	4328374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As2 Fe5 H96 Mo21 N17 O96
Calculated formula	As2 Fe5 Mo21 N2 O111
SMILES	[As]12[O]34[Mo]567([O]8[Mo]93([O]3[Mo]%10%11([O]%12[Mo]%13%14(O[Fe]%15%16%17(O[Mo]%18%19%20(O[Mo]%21%22(O[Mo]%23%24%25([O]%26[Mo]%27%28%29([O]%30[Mo]%31%32([O]%33%27[Fe]%27([O]%18%21%23)[O]%16[Fe](O%31)(O[Mo]%33(O%32)(O%29)(O[Fe]%16%18%21(O%28)O[Mo]%23%28%29([O]%31[Mo]%32%33%34([O]%35%36[As]%37[O]%18[Fe](O%24)([O]%27%16)(O%22)(O[Mo]%36(O[Mo]%16%35([O]%18[Mo]%22([O]%23[Mo]%31%18([O]%33%16)(=O)=O)(=O)([O]%29%37[Mo](O%28)(=O)(O%21)(=O)O%22)=O)(=O)=O)(O%32)(=O)=O)O%34)=O)=O)=O)([O]1%17)(O7)O[Mo]4(=O)(O6)(O9)=O)([O]%19[Mo]%26%30(=O)(=O)[O]%20%25)=O)=O)=O)(O%15)=O)=O)O[Mo](O%13)(=O)(O%10)(=O)[O]2%11%14)([O]5[Mo]83%12(=O)=O)=O)(=O)=O)(=O)=O)=O.N.N.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	Double Sandwich Polyoxometalate and Its Fe(III) Substituted Derivative, [As2Fe5Mo21O82]17- and [As2Fe6Mo20O80(H2O)2]16-
Authors of publication	Xiangqian Dong; Yanping Zhang; Bin Liu; Yanzhong Zhen; Huaiming Hu; Ganglin Xue
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2318 - 2324
a	19.5756 ± 0.0018 Å
b	26.105 ± 0.002 Å
c	23.47 ± 0.002 Å
α	90°
β	106.563 ± 0.001°
γ	90°
Cell volume	11496 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1246
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
179386 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/83.	4328374.cif
77340	2013-03-26	cif/ Adding structures of 4328374 via cif-deposit CGI script.	4328374.cif