Crystallography Open Database

Information card for entry 4320161

4320160 << 4320161 >> 4320162

Preview

Coordinates	4320161.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[{Cu(tren)CN}6Fe}{Fe(CN)6]2[ClO4]2.16H20
Formula	C54 H139.6 Cl2 Cu6 Fe3 N42 O23.8
Calculated formula	C54 H108 Cl2 Cu6 Fe3 N42 O23.8
Title of publication	The Encapsulation of Ferrocyanide by Copper(II) Complexes of Tripodal Tetradentate Ligands. Novel H-Bonding Networks Incorporating Heptanuclear and Pentanuclear Heterometallic Assemblies
Authors of publication	Richard J. Parker; Leone Spiccia; Stuart R. Batten; John D. Cashion; Gary D. Fallon
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4696 - 4704
a	14.8674 ± 0.001 Å
b	25.9587 ± 0.001 Å
c	27.5617 ± 0.001 Å
α	90°
β	100.83 ± 0.001°
γ	90°
Cell volume	10447.7 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1722
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.2694
Weighted residual factors for all reflections included in the refinement	0.3297
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179304 (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 4/32/01.	4320161.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.	4320161.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320161.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320161.cif
17060	2011-04-01	../uploads/cif-deposit/cod/cif Adding structures of 4320161 via cif-deposit CGI script.	4320161.cif