Crystallography Open Database

Information card for entry 4081143

Preview

Coordinates	4081143.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SIMesCuFp
Formula	C28 H31 Cu Fe N2 O2
Calculated formula	C28 H31 Cu Fe N2 O2
SMILES	[Cu]1([Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C1=O)C#[O])=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Heterobimetallic Complexes with Polar, Unsupported Cu‒Fe and Zn‒Fe Bonds Stabilized by N-Heterocyclic Carbenes
Authors of publication	Jayarathne, Upul; Mazzacano, Thomas J.; Bagherzadeh, Sharareh; Mankad, Neal P.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3986
a	8.232 ± 0.002 Å
b	9.071 ± 0.002 Å
c	18.483 ± 0.005 Å
α	88.105 ± 0.004°
β	80.824 ± 0.004°
γ	70.841 ± 0.004°
Cell volume	1286.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081143.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4081143.cif
88010	2013-08-27	cif/ Adding structures of 4081143 via cif-deposit CGI script.	4081143.cif