Crystallography Open Database

Information card for entry 7110621

Preview

Coordinates	7110621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 Fe3 N2 O10 P2
Calculated formula	C23 H28 Fe3 N2 O10 P2
SMILES	C1(=P2([Fe]3([P]1([Fe](C#[O])(C#[O])(C#[O])C#[O])[Fe]23(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])N(C(C)C)C(C)C)N(C(C)C)C(C)C
Title of publication	Ligand properties of 1H-diphosphirenes and diphosphirenylium salts towards iron carbonyl fragments
Authors of publication	Bourissou, Didier; Canac, Yves; Gornitzka, Heinz; Baceiredo, Antoine; Bertrand, Guy
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	16
Pages of publication	1535
a	15.7039 ± 0.0004 Å
b	19.5502 ± 0.0004 Å
c	20.336 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6243.4 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0548
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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
180220 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110621.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.	7110621.cif
95530	2014-01-28	cif/ Adding structures of 7110620, 7110621 via cif-deposit CGI script.	7110621.cif