Crystallography Open Database

Information card for entry 4311371

Preview

Coordinates	4311371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Fe3 N12 O4 S4
Calculated formula	C38 H38 Fe3 N12 O4 S4
SMILES	[Fe]1234([O]5[Fe]6([N](C[C@H]5C[N]1=C(c1[n]4cccc1)C)=C(C)c1[n]6cccc1)(N=C=S)N=C=S)[O]([C@@H](C[N]3=C(c1[n]2cccc1)C)C[N]4=C(C)c1[n]5cccc1)[Fe]45(N=C=S)(N=C=S)[OH2].O.[Fe]1234([O]5[Fe]6([N](C[C@@H]5C[N]1=C(c1[n]4cccc1)C)=C(C)c1[n]6cccc1)(N=C=S)N=C=S)[O]([C@H](C[N]3=C(c1[n]2cccc1)C)C[N]4=C(C)c1[n]5cccc1)[Fe]45(N=C=S)(N=C=S)[OH2].O
Title of publication	An Unprecedented Trinuclear Structure Involving Two High-Spin and One Spin-Crossover Iron(II) Centers
Authors of publication	George Psomas; Nicolas Bréfuel; Françoise Dahan; Jean-Pierre Tuchagues
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4590 - 4594
a	10.773 ± 0.001 Å
b	12.2048 ± 0.0014 Å
c	19.0559 ± 0.0019 Å
α	76.908 ± 0.012°
β	89.106 ± 0.012°
γ	79.637 ± 0.012°
Cell volume	2399.8 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.0761
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
179152 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/13.	4311371.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.	4311371.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311371.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311371.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.	4311371.cif
2868	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311371 via cif-deposit CGI script.	4311371.cif