Crystallography Open Database

Information card for entry 7027444

Preview

Coordinates	7027444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 B2 Cl2 F8 Fe2 N O S2
Calculated formula	C16 H21 B2 Cl2 F8 Fe2 N O S2
SMILES	[Fe]123456([Fe]789%10([S]1C)([S]2C)([N]#CC)[cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl
Title of publication	Generation of substrate-binding sites by electrochemical reduction of cis-[Fe2(cp)2(μ-SMe)2(MeCN)(L)]2+ (L = CO or MeCN). Reactivity of the sites toward CO and tBuNC. Crystal structure of [Fe2(cp)2(μ-SMe)2(CO)(MeCN)][BF4]2·CH2Cl2
Authors of publication	Madec, Pascale; Muir, Kenneth W.; Pétillon, François Y.; Rumin, René; Scaon, Yannick; Schollhammer, Philippe; Talarmin, Jean
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	14
Pages of publication	2371
a	10.7699 ± 0.001 Å
b	11.6826 ± 0.001 Å
c	19.751 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2485.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	9
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.6915 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179980 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027444.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.	7027444.cif
95382	2014-01-28	cif/ Adding structures of 7027444 via cif-deposit CGI script.	7027444.cif