Crystallography Open Database

Information card for entry 4317650

Preview

Coordinates	4317650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H97 B Co2 N8 O2 S2
Calculated formula	C75 H97 B Co2 N8 O2 S2
SMILES	[Co]12345[S]6[Co]789([S]1c1c%10C[N]5(CC[N]4(CC[N]3(Cc3c6c(cc(c3)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc1cc(c%10)C(C)(C)C)C)C)C)C)C)C)[O]=C(O2)/C=C/c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
Title of publication	Carboxylate and Alkyl Carbonate Coordination at the Hydrophobic Binding Site of Redox-Active Dicobalt Amine Thiophenolate Complexes
Authors of publication	Berthold Kersting; Gunther Steinfeld
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1140 - 1150
a	13.191 ± 0.003 Å
b	15.164 ± 0.003 Å
c	19.734 ± 0.004 Å
α	74.69 ± 0.03°
β	83.59 ± 0.03°
γ	78.59 ± 0.03°
Cell volume	3724.7 ± 1.5 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for all reflections	0.2211
Weighted residual factors for significantly intense reflections	0.1927
Goodness-of-fit parameter for all reflections	0.764
Goodness-of-fit parameter for significantly intense reflections	0.804
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
179256 (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 4/31/76.	4317650.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.	4317650.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 {}'	4317650.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317650.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317650.cif
13926	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317650 via cif-deposit CGI script.	4317650.cif