Crystallography Open Database

Information card for entry 1100748

Preview

Coordinates	1100748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H70.16 Cl2 Co4 N12 O27.08
Calculated formula	C54 H48 Cl2 Co4 N12 O27.08
Title of publication	The First Cobalt Metallacrowns: Preparation and Characterization of Mixed-Valence Cobalt(II/III), Inverse 12-Metallacrown-4 Complexes
Authors of publication	Theocharis C. Stamatatos; Stavroula Dionyssopoulou; Georgios Efthymiou; Panayotis Kyritsis; Catherine P. Raptopoulou; Aris Terzis; Ramon Vicente; Albert Escuer; Spyros P. Perlepes
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3374 - 3376
a	10.523 ± 0.005 Å
b	13.556 ± 0.005 Å
c	12.465 ± 0.005 Å
α	110.15 ± 0.01°
β	95.25 ± 0.02°
γ	92.05 ± 0.02°
Cell volume	1658 ± 1.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0785
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for all reflections	0.1696
Weighted residual factors for significantly intense reflections	0.1546
Goodness-of-fit parameter for all reflections	1.093
Goodness-of-fit parameter for significantly intense reflections	1.136
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100748.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.	1100748.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100748.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100748.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	1100748.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1100748.cif
175	2008-02-24	32 files corrected.	1100748.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100748.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100748.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100748.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100748.cif