Crystallography Open Database

Information card for entry 4311221

Preview

Coordinates	4311221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H69 Cr Fe3 N15 O6
Calculated formula	C66 H69 Cr Fe3 N15 O6
SMILES	C(#N)[Cr](C#N)(C#N)(C#[N][Fe]1234[N](CCC[NH]1CCC[N]2=Cc1c(cccc1)O3)=Cc1c(cccc1)O4)(C#[N][Fe]1234[N](CCC[NH]1CCC[N]2=Cc1c(cccc1)O3)=Cc1c(cccc1)O4)C#[N][Fe]1234[N](CCC[NH]1CCC[N]2=Cc1c(cccc1)O3)=Cc1c(cccc1)O4
Title of publication	Spin Crossover in a Tetranuclear Cr(III)-Fe(III)3 Complex
Authors of publication	Radovan Herchel; Roman Boča; Milan Gembický; Jozef Kožísek; Franz Renz
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4103 - 4105
a	13.792 ± 0.005 Å
b	17.771 ± 0.005 Å
c	17.835 ± 0.005 Å
α	102.365 ± 0.005°
β	106.392 ± 0.005°
γ	106.125 ± 0.005°
Cell volume	3820 ± 2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.1736
Residual factor for significantly intense reflections	0.1425
Weighted residual factors for significantly intense reflections	0.3958
Weighted residual factors for all reflections included in the refinement	0.4274
Goodness-of-fit parameter for all reflections included in the refinement	1.904
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
179151 (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 4/31/12.	4311221.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.	4311221.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311221.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311221.cif
2716	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311221 via cif-deposit CGI script.	4311221.cif