Crystallography Open Database

Information card for entry 4077458

Preview

Coordinates	4077458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H42 Bi2 Fe5 O13
Calculated formula	C39 H42 Bi2 Fe5 O13
SMILES	[Bi]12([Fe]3([Bi]4([Fe]13([Fe]24(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[Fe]1234(C#[O])(C#[O])[cH]5[c]1([cH]2[cH]3[c]45C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O])[Fe]1234(C#[O])(C#[O])[cH]5[c]1([cH]2[cH]3[c]45C(C)(C)C)C(C)(C)C
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	9.654 ± 0.002 Å
b	9.756 ± 0.002 Å
c	27.598 ± 0.004 Å
α	83.25 ± 0.03°
β	81.25 ± 0.03°
γ	63.9 ± 0.03°
Cell volume	2303.3 ± 1 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections	0.0833
Weighted residual factors for significantly intense reflections	0.0796
Goodness-of-fit parameter for all reflections	1.064
Goodness-of-fit parameter for significantly intense reflections	1.141
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.	4077458.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4077458.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4077458.cif
54572	2012-04-28	cif/ Adding structures of 4077458 via cif-deposit CGI script.	4077458.cif