Crystallography Open Database

Information card for entry 4307504

Preview

Coordinates	4307504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H122 F6 Fe4 N12 Na O35 P
Calculated formula	C71 H100 F6 Fe4 N12 Na O35 P
SMILES	C1C[N]23CC[N]45CC[N]1(Cc1ccccc1)[Fe]35(O[Fe]1356[N]7(CC(=O)O6)CC[N]1(CC[N]3(CC7)CC(=O)O5)Cc1ccccc1)(OC(=O)C2)OC(=O)C4.C1C[N]23CC[N]45CC[N]1(Cc1ccccc1)[Fe]35(O[Fe]1356[N]7(CC[N]1(CC[N]3(CC7)CC(=O)O5)CC(=O)O6)Cc1ccccc1)(OC(=O)C2)OC(=O)C4.[P](F)(F)(F)(F)(F)[F-].O.O.[Na]([OH]C)([OH2])([OH2])([OH2])[OH2].CO.CO.O.O.O.O.O.O.O.O
Title of publication	Iron Complexes of New Pentadentate Ligands Containing the 1,4,7-Triazacyclononane-1,4-diacetate Motif. Spectroscopic, Electro-, and Photochemical Studies
Authors of publication	Yu-Fei Song; John F. Berry; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2208 - 2219
a	16.4915 ± 0.0006 Å
b	16.5318 ± 0.0006 Å
c	36.239 ± 0.002 Å
α	90°
β	97.229 ± 0.005°
γ	90°
Cell volume	9801.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.1123
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.2135
Weighted residual factors for all reflections included in the refinement	0.2203
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286259 (current)	2023-09-07	cif/4 Fixing Z values and formulae	4307504.cif
179113	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 4/30/75.	4307504.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307504.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307504.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.	4307504.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307504.cif