Crystallography Open Database

Information card for entry 4322511

Preview

Coordinates	4322511.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe2Cu2(CN)4(bpy)6](PF6)6
Formula	C70 H66 Cl6 Cu2 F36 Fe2 N20 P6
Calculated formula	C74 H48 Cl6 Cu2 F36 Fe2 N20 P6
SMILES	C1[Fe]23(C#[N][Cu]4([N]#C[Fe]56(C#[N][Cu]7([N]#1)([n]1ccccc1c1[n]7cccc1)[N]#CC)([n]1ccccc1c1cccc[n]51)[n]1ccccc1c1[n]6cccc1)([n]1ccccc1c1[n]4cccc1)[N]#CC)([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(Cl)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.C(Cl)(Cl)Cl
Title of publication	Cyanide-Bridged Iron-Copper Molecular Squares with Doublet and Quintet Spin Ground States
Authors of publication	Hiroki Oshio; Osamu Tamada; Hironori Onodera; Tasuku Ito; Tadaaki Ikoma; Shozo Tero-Kubota
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	5686 - 5689
a	14.472 ± 0.009 Å
b	15.31 ± 0.006 Å
c	12.523 ± 0.005 Å
α	102.58 ± 0.03°
β	107.19 ± 0.04°
γ	75.08 ± 0.04°
Cell volume	2531 ± 2 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for all reflections	0.1659
Weighted residual factors for significantly intense reflections	0.1368
Goodness-of-fit parameter for all reflections	1.019
Goodness-of-fit parameter for significantly intense reflections	1.079
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
179328 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/25.	4322511.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.	4322511.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322511.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322511.cif
20793	2011-06-13	../uploads/cif-deposit/cod/cif Adding structures of 4322511 via cif-deposit CGI script.	4322511.cif