Crystallography Open Database

Information card for entry 4309682

Preview

Coordinates	4309682.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C84 H123 Fe N3 O3
Calculated formula	C84 H123 Fe N3 O3
SMILES	[Fe]123(Oc4c(cc(cc4N1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1N2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Tuning of Spin Transition in Radical-Containing Iron(III) Complexes by Remote Ligand Substituents
Authors of publication	Soumen Mukherjee; Thomas Weyhermüller; Eckhard Bill; Karl Wieghardt; Phalguni Chaudhuri
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7099 - 7108
a	16.656 ± 0.002 Å
b	14.648 ± 0.002 Å
c	33.433 ± 0.003 Å
α	90°
β	97.32 ± 0.01°
γ	90°
Cell volume	8090.4 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4309682.cif
179134	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/96.	4309682.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.	4309682.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309682.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309682.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4309682.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309682.cif