Crystallography Open Database

Information card for entry 4077455

Preview

Coordinates	4077455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H50 Bi Cl Mo2 O6
Calculated formula	C39 H50 Bi Cl Mo2 O6
SMILES	[Bi]([Mo]1234(C#[O])(C#[O])(C#[O])[cH]5[c]1([cH]2[cH]3[c]45C(C)(C)C)C(C)(C)C)([Mo]1234(C#[O])(C#[O])(C#[O])[cH]5[c]1([cH]2[cH]3[c]45C(C)(C)C)C(C)(C)C)Cl.Cc1ccccc1
Title of publication	Transition-Metal-Substituted Dichlorobismuthanes as Starting Materials for Novel Bismuth−Transition-Metal Clusters†
Authors of publication	Gröer, Thomas; Scheer, Manfred
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	18
Pages of publication	3683
a	9.968 ± 0.002 Å
b	15.862 ± 0.003 Å
c	26.481 ± 0.005 Å
α	90°
β	90.56 ± 0.03°
γ	90°
Cell volume	4186.8 ± 1.4 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.0762
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178663 (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 4/07/74.	4077455.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4077455.cif
54569	2012-04-28	cif/ Adding structures of 4077455 via cif-deposit CGI script.	4077455.cif