Crystallography Open Database

Information card for entry 4319407

4319406 << 4319407 >> 4319408

Preview

Coordinates	4319407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Cl2 Co3 N12
Calculated formula	C46 H38 Cl2 Co3 N12
SMILES	[Co]1234([Co]5678[Co](Cl)([n]9c(N5c5[n]1cccc5)cccc9)([n]1c(N6c5[n]2cccc5)cccc1)([n]1c(N7c2[n]3cccc2)cccc1)[n]1c(N8c2[n]4cccc2)cccc1)Cl.c1ccccc1
Title of publication	Tuning the Metal-Metal Bonds in the Linear Tricobalt Compound Co3(dpa)4Cl2: Bond-Stretch and Spin-State Isomers
Authors of publication	Rodolphe Clérac; F. Albert Cotton; Lee M. Daniels; Kim R. Dunbar; Carlos A. Murillo; Xiaoping Wang
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1256 - 1264
a	18.4767 ± 0.0007 Å
b	29.031 ± 0.002 Å
c	15.9276 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8543.5 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.0425
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections	0.1039
Weighted residual factors for significantly intense reflections	0.098
Goodness-of-fit parameter for all reflections	1.043
Goodness-of-fit parameter for significantly intense reflections	1.02
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
179274 (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 4/31/94.	4319407.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.	4319407.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4319407.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 {}'	4319407.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319407.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319407.cif
16139	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319407 via cif-deposit CGI script.	4319407.cif