Crystallography Open Database

Information card for entry 4328375

Preview

Coordinates	4328375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As2 Fe6 H104 Mo20 N16 O100
Calculated formula	As2 Fe6 Mo20 N2 O114
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[Fe]%27([O]%28[Mo]%29%30%26(O[Fe]%26%31%32%33[O]%34[As]%35[O]%36%37[Mo]%38%39%40([O]%41[Mo]%42%43(O%26)([O]%26[Mo]%44([O]%45[Mo]%36([O]%39[Mo]%41%26%45(=O)=O)(O[Mo]%37(O[Fe]%34(O%23)(O%21)([O]%31[Fe]%21([O]%16[Fe]%16(O[Mo]%23(O[Mo]%28(O%16)([O]%20%27)([O]%29%21%23)=O)(O%32)(=O)O%30)([O]1%17)(O6)O[Mo]4(O5)(=O)(O9)=O)[O]%18%22%24)O%40)(O%38)(=O)=O)(=O)=O)(=O)([O]%35%43[Mo](O%42)(=O)(O%33)(O%44)=O)=O)=O)=O)=O)([O]%19%25)(=O)=O)=O)(O%15)=O)=O)O[Mo](O%10)(O%13)(=O)([O]2%11%14)=O)([O]7[Mo]83%12(=O)=O)=O)(=O)=O)(=O)=O)=O.O.O.O.O.O.O.N.O.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
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	19.521 ± 0.002 Å
b	25.924 ± 0.003 Å
c	23.421 ± 0.002 Å
α	90°
β	106.472 ± 0.001°
γ	90°
Cell volume	11366 ± 2 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	0.123
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4328375.cif
77341	2013-03-26	cif/ Adding structures of 4328375 via cif-deposit CGI script.	4328375.cif