Crystallography Open Database

Information card for entry 4318830

Preview

Coordinates	4318830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H48 B3 Fe4 N27 O9
Calculated formula	C36 H29 B3 Fe4 N27 O9
SMILES	C(#[N][Fe]([OH2])([OH2])([N]#C[Fe]12(C#N)(C#N)[n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)([N]#C[Fe]12(C#N)([n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)C#N)[OH2])[Fe]12(C#N)([n]3cccn3[BH](n3[n]1ccc3)n1ccc[n]21)C#N.O.O.O.O.O.O
Title of publication	Ferromagnetic Coupling between Low- and High-Spin Iron(III) Ions in the Tetranuclear Complex fac-{[FeIII{HB(pz)3}(CN)2(μ-CN)]3FeIII(H2O)3}. 6H2O ([HB(pz)3]-= Hydrotris(1-pyrazolyl)borate)
Authors of publication	Rodrigue Lescouëzec; Jacqueline Vaissermann; Francesc Lloret; Miguel Julve; Michel Verdaguer
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5943 - 5945
a	14.084 ± 0.003 Å
b	14.799 ± 0.004 Å
c	25.725 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5362 ± 2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n a m
Hall space group symbol	-P 2c 2n
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.0646
Goodness-of-fit parameter for significantly intense reflections	1.2
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4318830.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4318830.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.	4318830.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318830.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318830.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318830.cif
15557	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318830 via cif-deposit CGI script.	4318830.cif