Crystallography Open Database

Information card for entry 7026974

Preview

Coordinates	7026974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H55 Cu N O2 Se
Calculated formula	C34 H55 Cu N O2 Se
SMILES	[Se]12[Cu](Oc3c1cc(cc3C(C)(C)C)C(C)(C)C)(Oc1c2cc(cc1C(C)(C)C)C(C)(C)C)[N](CC)(CC)CC
Title of publication	Aerial oxidation of primary alcohols and amines catalyzed by Cu(II) complexes of 2,2'-selenobis(4,6-di-tert-butylphenol) providing [O,Se,O]-donor atoms
Authors of publication	Paine, Tapan K.; Weyhermüller, Thomas; Wieghardt, Karl; Chaudhuri, Phalguni
Journal of publication	Dalton Transactions
Year of publication	2004
Journal issue	14
Pages of publication	2092 - 2101
a	14.1711 ± 0.001 Å
b	12.5356 ± 0.0009 Å
c	39.248 ± 0.003 Å
α	90°
β	94.96 ± 0.02°
γ	90°
Cell volume	6946 ± 0.9 Å³
Cell temperature	100 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections	0.1044
Weighted residual factors for significantly intense reflections	0.0891
Goodness-of-fit parameter for all reflections	0.997
Goodness-of-fit parameter for significantly intense reflections	1.086
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
297174 (current)	2025-01-07	Updated bibliography in entries 7026973-7026979.	7026974.cif
179975	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/69.	7026974.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.	7026974.cif
94344	2014-01-23	cif/ Adding structures of 7026973, 7026974, 7026975, 7026976, 7026977, 7026978, 7026979 via cif-deposit CGI script.	7026974.cif