Crystallography Open Database

Information card for entry 4333538

Preview

Coordinates	4333538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 Na11 O113 Re2 Sb2 W20
Calculated formula	C6 Na11 O113 Re2 Sb2 W20
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[O]=[W]345(O[W]678(O[W]9%10%11(O[W]%12(O6)(O3)([O]48[Sb]3[O]4%11[W]68(O%10)(O[W]%10%11(O7)(O[W]7(O5)(=O)(O[W](=O)(O%10)(O6)(O[W]56(=O)(O[W]%104(O9)(O8)=[O][Re]4(C#[O])(C#[O])(C#[O])[O]=[W]89%13(O[W]%14%15%16(O[W]%17%18%19(O[W](O%14)(O8)([O]9%16[Sb]8[O]9%19[W]%14%16(O%18)(O[W]%18%19(O%15)(O[W]%15(O%13)(=O)(O[W](=O)(O%18)(O%14)(O[W](O%12)(O%10)(=O)(O[W]9(O%17)(O%16)(=[O]2)O6)=O)[O]8%19%15)=[O]4)=O)=O)(=O)O5)=O)=O)=O)=O)[O]3%117)=[O]1)=O)=O)=O)=O)=O)=O.[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.[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Synthesis, Structures, and Photochemistry of Tricarbonyl Metal Polyoxoanion Complexes, [X2W20O70{M(CO)3}2]12- (X = Sb, Bi and M = Re, Mn)
Authors of publication	Chongchao Zhao; Choon Sung Kambara; Ye Yang; Alexey L. Kaledin; Djamaladdin G. Musaev; Tianquan Lian; Craig L. Hill
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	671 - 678
a	13.724 ± 0.006 Å
b	14.244 ± 0.006 Å
c	17.61 ± 0.007 Å
α	90.315 ± 0.006°
β	107.851 ± 0.005°
γ	112.456 ± 0.006°
Cell volume	2999 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0873
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1472
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
179438 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35.	4333538.cif
99333	2014-01-31	cif/ Adding structures of 4333538 via cif-deposit CGI script.	4333538.cif