Crystallography Open Database

Information card for entry 4321754

Preview

Coordinates	4321754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Fe N2 O S3
Calculated formula	C17 H18 Fe N2 O S3
SMILES	[Fe]1234(C#[O])Sc5c([NH]3CC[S]1CC[NH]4c1ccccc1S2)cccc5
Title of publication	Transition-Metal Complexes with Sulfur Ligands. 132.1 Electron-Rich Fe and Ru Complexes with [MN~2~S~3~] Cores Containing the New Pentadentate Ligand 'N~2~H~2~S~3~'^2-^ (= 2,2'-Bis(2-mercaptophenylamino)diethyl Sulfide(2-))
Authors of publication	Dieter Sellmann; Jürgen Utz; Frank W. Heinemann
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	459 - 466
a	8.136 ± 0.008 Å
b	11.406 ± 0.015 Å
c	19.871 ± 0.018 Å
α	90°
β	95.36 ± 0.07°
γ	90°
Cell volume	1836 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for all reflections	0.1424
Weighted residual factors for significantly intense reflections	0.1099
Goodness-of-fit parameter for all reflections	1.059
Goodness-of-fit parameter for significantly intense reflections	1.086
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
179320 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/17.	4321754.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.	4321754.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321754.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321754.cif
19565	2011-05-21	../uploads/cif-deposit/cod/cif Adding structures of 4321754 via cif-deposit CGI script.	4321754.cif