Crystallography Open Database

Information card for entry 4075724

Preview

Coordinates	4075724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 Fe3 O8 Ru S2 Se2
Calculated formula	C24 H14 Fe3 O8 Ru S2 Se2
SMILES	[Ru]12([Fe]3([S]1[C]14[Fe]5([Se]([c]67[cH]8[Fe]9%10%11%12%13%146([c]6([cH]9[cH]%10[cH]%11[cH]%126)[Se]CC#C)[cH]7[cH]%13[cH]8%14)[CH]=15)([S]23)(C#[O])(C#[O])C4)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and Characterization of Ferrocenylchalcogenopropargyl Complexes [Fe(η5-C5H4EICH2C⋮CH)2] (EI= Se, S) and Their Reactions To Form Unusual Ferrocenyl-Containing Metal Clusters with Eclipsed Cp Rings and New Five-Membered FeEICHCCH2Ring Ligand System†
Authors of publication	Mathur, Pradeep; Singh, Vinay K.; Mobin, Shaikh M.; Srinivasu, Chimalakonda; Trivedi, Rajiv; Bhunia, Anjan K.; Puranik, Vedavati G.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	3
Pages of publication	367
a	11.4021 ± 0.0017 Å
b	10.8602 ± 0.0017 Å
c	24.127 ± 0.004 Å
α	90°
β	97.031 ± 0.003°
γ	90°
Cell volume	2965.2 ± 0.8 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	0.1506
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.2079
Weighted residual factors for all reflections included in the refinement	0.2452
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
178646 (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 4/07/57.	4075724.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.	4075724.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075724.cif
50636	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075721, 4075722, 4075723, 4075724 via cif-deposit CGI script.	4075724.cif