Crystallography Open Database

Information card for entry 4077461

Preview

Coordinates	4077461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 F3 Fe2 N2 O6 S
Calculated formula	C15 H15 F3 Fe2 N2 O6 S
SMILES	[Fe]12([Fe]3([S](C)[C]1(C(F)(F)F)=[C]23C(=[N+](C)C)N(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Carbon−Fluorine Bond Cleavages and Organoiron Ring Transformations: Reaction of a Perfluorosulfanylvinyldiiron(I) Complex with Amines
Authors of publication	Guennou-de Cadenet, Karine; Rumin, René; Pétillon, François Y.; Muir, Kenneth W.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	10
Pages of publication	1912
a	8.324 ± 0.001 Å
b	14.841 ± 0.003 Å
c	16.296 ± 0.002 Å
α	90°
β	93.01 ± 0.007°
γ	90°
Cell volume	2010.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.2896
Residual factor for significantly intense reflections	0.1235
Weighted residual factors for all reflections	0.4648
Weighted residual factors for significantly intense reflections	0.3092
Goodness-of-fit parameter for all reflections	0.869
Goodness-of-fit parameter for significantly intense reflections	1.01
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.	4077461.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.	4077461.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4077461.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077461.cif
54583	2012-04-28	cif/ Adding structures of 4077461, 4077462, 4077463 via cif-deposit CGI script.	4077461.cif