Crystallography Open Database

Information card for entry 4317258

Preview

Coordinates	4317258.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexakis[3{5}-(pyrid-2-yl)-5{3}-(tertbutyl)pyrazolido]tetrahydroxo- dimethoxo-heptacopper(II) dichloride dichloromethane solvate (6/5.7)
Formula	C79.7 H105.4 Cl13.4 Cu7 N18 O6
Calculated formula	C75.4 H96.8 Cl3.13333 Cu7 N18 O6
Title of publication	Two Heptacopper(II) Disk Complexes with a [Cu7(μ3-OH)4(μ-OR)2]8+ Core
Authors of publication	James J. Henkelis; Leigh F. Jones; Marcelo P. de Miranda; Colin A. Kilner; Malcolm A. Halcrow
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	11127 - 11132
a	30.7871 ± 0.0003 Å
b	30.7871 ± 0.0003 Å
c	27.0562 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	22209.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.2001
Weighted residual factors for all reflections included in the refinement	0.2269
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4317258.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317258.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317258.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' ) &	4317258.cif
10770	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317258 via cif-deposit CGI script.	4317258.cif