Crystallography Open Database

Information card for entry 4327587

Preview

Coordinates	4327587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C129 H106 Cl6 Co2 N12 O
Calculated formula	C129 H98 Cl6 Co2 N12 O
Title of publication	Alkyl and Aryl Substituted Corroles. 1. Synthesis and Characterization of Free Base and Cobalt Containing Derivatives. X-ray Structure of (Me4Ph5Cor)Co(py)2
Authors of publication	Roger Guilard; Claude P. Gros; Frédéric Bolze; François Jérôme; Zhongping Ou; Jianguo Shao; Jean Fischer; Raymond Weiss; Karl M. Kadish
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4845 - 4855
a	19.569 ± 0.0004 Å
b	17.107 ± 0.0006 Å
c	15.916 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5328.1 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.069
Weighted residual factors for all reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections	1.92
Goodness-of-fit parameter for all reflections included in the refinement	1.488
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4327587.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.	4327587.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327587.cif
61409	2012-07-04	cif/ Adding structures of 4327587 via cif-deposit CGI script.	4327587.cif