Crystallography Open Database

Information card for entry 4327623

Preview

Coordinates	4327623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Fe3 N O10 Se
Calculated formula	C21 H23 Fe3 N O10 Se
Title of publication	Synthesis of an Se-Bridged Triiron Acyl Cluster Complex and the Fischer-Type Carbene Complex Derived from It: Isolation of Rotational Isomers
Authors of publication	Minghuey Shieh; Horng-Sun Chen; Hsin-Hung Chi; Chuen-Her Ueng
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5561 - 5564
a	9.55 ± 0.003 Å
b	12.35 ± 0.003 Å
c	13.411 ± 0.002 Å
α	105.17 ± 0.02°
β	101.96 ± 0.02°
γ	109.87 ± 0.02°
Cell volume	1357.1 ± 0.7 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.078
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.033
Weighted residual factors for significantly intense reflections	0.032
Goodness-of-fit parameter for significantly intense reflections	2.31
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4327623.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.	4327623.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'	4327623.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327623.cif
61455	2012-07-04	cif/ Adding structures of 4327623 via cif-deposit CGI script.	4327623.cif