Crystallography Open Database

Information card for entry 4031569

Preview

Coordinates	4031569.cif

Structure parameters

Chemical name	K4 Na7 ((Si Fe3 W9 (O H)3 O34)2 (O H)3) O40.8
Formula	Fe6 H9 K4 Na7 O117.8 Si2 W18
Calculated formula	Fe6 K4 Na7 O117.8 Si2 W18
SMILES	O=[W]1234O[W]567([O]84[Si]49[O]%10%11[Fe]%12%13%14%15O[Fe]%16%17%18%19[O]=[W]%20%21(=O)(O[W](=O)(=[O]%16)(O[W]%16%10(=O)(O[W]%11(=O)(O[W]%10%11([O]%229[Fe](O%17)([O]=[W]%22(O%21)(=O)(O%10)O5)(O%14)([O]=%11)O[Fe]59%10%11O[Fe]%14%17%21([O]%22%23[W]%24%25(=O)(O[W]%26%27%28(O[W]%29%30%31(=O)[O]%32%28[Si]%28%22[O]%22%33[W]%34(=O)(O[W]%33(=O)(=[O][Fe]%22([O]=%34)(O%12)(O%14)O9)(O[W]9%12([O]5%28[W](O%24)(=O)(O[W]%32(O%27)(O%30)(O9)=O)(O%12)=[O]%11)(=O)=[O]%10)O%31)(O[W]%23(=O)(O%26)(=[O]%17)O%25)O%29)=O)=[O]%21)O%18)(=O)O7)(=[O]%15)O[W]8(=O)(O%16)(O2)O6)=[O]%13)(O3)[O]4%19%20)O1)=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.O.O.O.O.O.O.O.O.O.O.O.O.[K+].[K+].[Na+].[Na+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+]
Title of publication	Structural and Electrochemical Studies of Dimerization and Rotational Isomerization in Multi-Iron Silicotungstates
Authors of publication	Anderson, T.M.; Ammam, M.; Cao, R.; Neiwert, W.A.; Hardcastle, K.I.; Hill, C.L.; Nadjo, L.; Keita, B.
Journal of publication	European Journal of Inorganic Chemistry
Year of publication	2005
Journal volume	2005
Pages of publication	1770 - 1775
a	12.9709 Å
b	38.72 Å
c	21.4221 Å
α	90°
β	90°
γ	90°
Cell volume	10758.9 Å³
Number of distinct elements	7
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4031569.cif
161409	2015-10-09	cif/ Adding structures of 4031569 via cif-deposit CGI script.	4031569.cif