Crystallography Open Database

Information card for entry 4310884

Preview

Coordinates	4310884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H56 Co2 N4 O7
Calculated formula	C52 H56 Co2 N4 O7
SMILES	[Co](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])(C#[O])[Co](C#[O])(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1
Title of publication	The Synthesis and X-ray Structure of the First Cobalt Carbonyl-NHC Dimer. Implications for the Use of NHCs in Hydroformylation Catalysis
Authors of publication	Hendrik van Rensburg; Robert P. Tooze; Douglas F. Foster; Alexandra M. Z. Slawin
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2468 - 2470
a	10.811 ± 0.002 Å
b	13.08 ± 0.003 Å
c	18.794 ± 0.004 Å
α	82.83 ± 0.03°
β	74.96 ± 0.03°
γ	70.92 ± 0.03°
Cell volume	2423.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1879
Residual factor for significantly intense reflections	0.1251
Weighted residual factors for significantly intense reflections	0.3043
Weighted residual factors for all reflections included in the refinement	0.3673
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
179147 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/08.	4310884.cif
132128	2015-02-20	cif/ (antanas@koala.ibt.lt) Replacing value '-' with '?' for various tags. Affected tags for each entry are listed in the '_cod_depositor_comments' tag.	4310884.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 {}'	4310884.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310884.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310884.cif
11788	2011-02-22	cif/4/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script.	4310884.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310884.cif
2376	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310884 via cif-deposit CGI script.	4310884.cif