Crystallography Open Database

Information card for entry 4302020

4302019 << 4302020 >> 4302021

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Coordinates	4302020.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diiodobis(μ-iodo)[μ-{1,4-Bis[bis(bis(o-methoxyphenoxy) phosphino)amino]benzene-1κP;2κP';3κP";4κP'"}]bis(1,10- phenanthroline)tetracopper(I) Acetonitrile Solvate
Formula	C90 H82 Cu4 I4 N8 O16 P4
Calculated formula	C90 H82 Cu4 I4 N8 O16 P4
SMILES	[I]1[Cu](I)[P](N(c2ccc(N3[P](Oc4ccccc4OC)(Oc4ccccc4OC)[Cu]4([I][Cu](I)[P]3(Oc3ccccc3OC)Oc3ccccc3OC)[n]3cccc5c3c3[n]4cccc3cc5)cc2)[P](Oc2ccccc2OC)(Oc2ccccc2OC)[Cu]21[n]1cccc3c1c1[n]2cccc1cc3)(Oc1ccccc1OC)Oc1ccccc1OC.N#CC.N#CC
Title of publication	Group 11 Metal Chemistry of a Tetradentate Ligand, Phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
Authors of publication	Chelladurai Ganesamoorthy; Maravanji S. Balakrishna; Joel T. Mague
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	3768 - 3782
a	11.5637 ± 0.0006 Å
b	24.811 ± 0.001 Å
c	17.2689 ± 0.0008 Å
α	90°
β	108.182 ± 0.001°
γ	90°
Cell volume	4707.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0402
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179058 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/20.	4302020.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302020.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302020.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.	4302020.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4302020.cif