Crystallography Open Database

Information card for entry 4076845

Preview

Coordinates	4076845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H47 N2 O20 Sb W5
Calculated formula	C32 H47 N2 O20 Sb W5
SMILES	[Sb]12([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[W]3([O]4(C)[W]1([O]([W]4([O]31)(O)(=O)=O)(C)[W]12(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Hybrid Metal Carbonyl−Oxide Clusters: Synthesis and Structure of [Et4N]2[(OC)5WSbW3(CO)9(μ3-OMe)2(μ3-O)WO2(OR)] (R = Me, H)
Authors of publication	Xu, Li; Whitmire, Kenton H.
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	13
Pages of publication	2581
a	11.352 ± 0.002 Å
b	44.091 ± 0.009 Å
c	19.876 ± 0.004 Å
α	90°
β	104.11 ± 0.03°
γ	90°
Cell volume	9648 ± 3 Å³
Cell temperature	570 ± 2 K
Ambient diffraction temperature	570 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1212
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
178657 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/68.	4076845.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076845.cif
89807	2013-11-12	smi/4 Adding SMILES of metal carbonyls.	4076845.cif
54086	2012-04-20	cif/ Adding structures of 4076844, 4076845 via cif-deposit CGI script.	4076845.cif