Crystallography Open Database

Information card for entry 4307028

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Coordinates	4307028.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,9-di-tert-butyl-1,10-phenanthroline copper(I) acetonitrilato hexafluorophosphate
Formula	C22 H27 Cu F6 N3 P
Calculated formula	C22 H27 Cu F6 N3 P
SMILES	[Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C(C)(C)C)C(C)(C)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Facile Oxidation-Based Synthesis of Sterically Encumbered Four-Coordinate Bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) and Related Three-Coordinate Copper(I) Complexes
Authors of publication	Bhavesh A. Gandhi; Omar Green; Judith N. Burstyn
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3816 - 3825
a	14.3921 ± 0.0007 Å
b	15.0667 ± 0.0008 Å
c	11.6954 ± 0.0006 Å
α	90°
β	112.52 ± 0.001°
γ	90°
Cell volume	2342.7 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0439
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1
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
179108 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70.	4307028.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307028.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307028.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.	4307028.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307028.cif