Crystallography Open Database

Information card for entry 7005026

Preview

Coordinates	7005026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H86 Cl13 Cu6 N19 O3 P2
Calculated formula	C105 H86 Cl13 Cu6 N19 O3 P2
SMILES	[Cu]123[n]4n(c(c(Cl)c4c4ccccc4)c4ccccc4)[Cu]45[O]6[Cu]7(n8[n](c(c(Cl)c8c8ccccc8)c8ccccc8)[Cu]8([O]1[Cu]([n]1n(c(c(Cl)c1c1ccccc1)c1ccccc1)[Cu]6([n]1n7cc(Cl)c1)n1[n]4cc(Cl)c1)([n]1n8cc(Cl)c1)n1[n]3cc(Cl)c1)[n]1n2cc(Cl)c1)[n]1n5cc(Cl)c1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.O(CC)CC
Title of publication	Trigonal-prismatic CuII6-pyrazolato cages: structural and electrochemical study, evidence of charge delocalisation.
Authors of publication	Mezei, Gellert; Rivera-Carrillo, Marlyn; Raptis, Raphael G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	1
Pages of publication	37 - 40
a	19.588 ± 0.002 Å
b	20.268 ± 0.002 Å
c	27.541 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10934 ± 2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
179754 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50.	7005026.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005026.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005026.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7005026.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005026.cif