Crystallography Open Database

Information card for entry 4323579

Preview

Coordinates	4323579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.44 H56.6 Bi3 Cl8 Fe N3 O3.86
Calculated formula	C36.48 H56.7 Bi3 Cl8 Fe N3 O3.87
Title of publication	Halide Ion Addition to Bismuth-Containing Iron Carbonyl Compounds: Synthesis and Characterization of the Two Bridged-Butterfly Cluster Compounds [Et4N][(μ-H)Fe2(CO)6Bi2{μ-Fe(CO)4}] and [{PhCH2NMe3}{(μ-H)Fe2(CO)6Bi2(μ-Cl)2}]∞and Stabilization of Reduced-Hypervalent Bismuth Centers by Coordination to a Metal Center in [PhCH2NMe3]3[Bi3Cl4(μ-Cl)4{Fe(CO)3}]
Authors of publication	Jeffrey R. Eveland; Jean-Yves Saillard; Kenton H. Whitmire
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	4387 - 4396
a	20.801 ± 0.004 Å
b	19.937 ± 0.004 Å
c	25.48 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	10567 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1979
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for all reflections	0.1894
Weighted residual factors for significantly intense reflections	0.1417
Goodness-of-fit parameter for all reflections	1.022
Goodness-of-fit parameter for significantly intense reflections	1.157
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4323579.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.	4323579.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323579.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323579.cif
23827	2011-08-11	../uploads/cif-deposit/cod/cif Adding structures of 4323579 via cif-deposit CGI script.	4323579.cif