Crystallography Open Database

Information card for entry 4303159

Preview

Coordinates	4303159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 Cl2 Fe N4 O
Calculated formula	C18 H27 Cl2 Fe N4 O
SMILES	[Fe]123(Cl)(Cl)Oc4c(cc(cc4C[N]1(Cc1n(cc[n]21)C)CC[N]3(C)C)C)C
Title of publication	Iron(III) Complexes of Tripodal Monophenolate Ligands as Models for Non-Heme Catechol Dioxygenase Enzymes: Correlation of Dioxygenase Activity with Ligand Stereoelectronic Properties
Authors of publication	Ramasamy Mayilmurugan; Kusalendiran Visvaganesan; Eringathodi Suresh; Mallayan Palaniandavar
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8771 - 8783
a	7.187 ± 0.002 Å
b	36.435 ± 0.012 Å
c	8.394 ± 0.003 Å
α	90°
β	113.032 ± 0.005°
γ	90°
Cell volume	2022.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1271
Residual factor for significantly intense reflections	0.108
Weighted residual factors for significantly intense reflections	0.2364
Weighted residual factors for all reflections included in the refinement	0.2471
Goodness-of-fit parameter for all reflections included in the refinement	1.2
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
179069 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/31.	4303159.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.	4303159.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303159.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303159.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303159.cif