Crystallography Open Database

Information card for entry 7009040

Preview

Coordinates	7009040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H6 Fe5 O14
Calculated formula	C20 H6 Fe5 O14
SMILES	[Fe]123([Fe]45([Fe]67891([Fe]1([Fe]%106([C]81=[C]9%10C)(C#[O])(C#[O])C#[O])([C]247=[C]35C)(C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Metal fragment condensation and carbon‒carbon bond cleavage in reactions of [Fe3(CO)12] with internal propargyl alcohols. Structures of the “bow tie” acetylide complexes [Fe5(CO)14(C2R)2] (R =Me or Et)
Authors of publication	Brait, Sabrina; Gervasio, Giuliana; Marabello, Domenica; Sappa, Enrico
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	6
Pages of publication	989
a	8.784 ± 0.002 Å
b	20.684 ± 0.006 Å
c	14.325 ± 0.003 Å
α	90°
β	100.24 ± 0.02°
γ	90°
Cell volume	2561.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0921
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections	0.0796
Weighted residual factors for significantly intense reflections	0.0656
Goodness-of-fit parameter for all reflections	1.036
Goodness-of-fit parameter for significantly intense reflections	1.104
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
179794 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/90.	7009040.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.	7009040.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009040.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009040.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009040.cif