Crystallography Open Database

Information card for entry 7114949

Preview

Coordinates	7114949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 Cr3 N2 O10 Se2
Calculated formula	C34 H56 Cr3 N2 O10 Se2
Title of publication	First selenium-capped carbonyltrichromium complex [Se2Cr3(CO)10]2−: a novel Cr3 ring cluster
Authors of publication	Shieh, Minghuey; Ho, Li-Fang; Jang, Li-Fing; Ueng, Chuen-Her; Peng, Shie-Ming; Liu, Yi-Huang
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	11
Pages of publication	1014
a	8.607 ± 0.003 Å
b	24.591 ± 0.008 Å
c	15.941 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3374 ± 1.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.132
Residual factor for significantly intense reflections	0.059
Weighted residual factors for all reflections	0.049
Weighted residual factors for significantly intense reflections	0.047
Goodness-of-fit parameter for significantly intense reflections	2.33
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114949.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.	7114949.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	7114949.cif
118441	2014-06-30	cif/ Adding structures of 7114949, 7114950 via cif-deposit CGI script.	7114949.cif