Crystallography Open Database

Information card for entry 4077547

Preview

Coordinates	4077547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Br2 Fe O6 Re2 S2
Calculated formula	C34 H30 Br2 Fe O6 Re2 S2
SMILES	[S]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[c]9([S](c4c(cc(cc4C)C)C)[Re]4([Br][Re]1(C#[O])([Br]4)(C#[O])C#[O])(C#[O])(C#[O])C#[O])[cH]8[cH]7[cH]23)c1c(cc(cc1C)C)C
Title of publication	Hang-gliding with Ferrocenes: Unusual Coordination Chemistry of 1,1‘-Bis(mesitylthio)ferrocene
Authors of publication	Gibson, Vernon C.; Long, Nicholas J.; White, Andrew J. P.; Williams, Charlotte K.; Williams, David J.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	21
Pages of publication	4425
a	15.518 ± 0.002 Å
b	23.182 ± 0.004 Å
c	10.2274 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3679.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for all reflections	0.1375
Weighted residual factors for significantly intense reflections	0.0717
Goodness-of-fit parameter for all reflections	1.012
Goodness-of-fit parameter for significantly intense reflections	1.116
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
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.	4077547.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.	4077547.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077547.cif
54621	2012-04-28	cif/ Adding structures of 4077546, 4077547 via cif-deposit CGI script.	4077547.cif