Crystallography Open Database

Information card for entry 4322591

Preview

Coordinates	4322591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H48 F3 N4 O3 S Zn
Calculated formula	C25 H48 F3 N4 O4 S Zn
SMILES	[Zn]12([N](=CC=[N]2C(C)(C)C)C(C)(C)C)[N](=CC=[N]1C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.C1COCC1
Title of publication	A Homologous Series of Homoleptic Zinc Bis(1,4-di-tert-butyl-1,4-diaza-1,3-butadiene) Complexes: Kx[Zn(t-BuNCHCHN-t-Bu)2], Zn(t-BuNCHCHN-t-Bu)2, and [Zn(t-BuNCHCHN-t-Bu)2](OTf)x (x = 1, 2)
Authors of publication	Evelien Rijnberg; Bodo Richter; Karl-H. Thiele; Jaap Boersma; Nora Veldman; Anthony L. Spek; Gerard van Koten
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	56 - 63
a	10.3077 ± 0.0006 Å
b	17.1974 ± 0.0006 Å
c	17.8241 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3159.6 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0694
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections	0.1063
Weighted residual factors for significantly intense reflections	0.0981
Goodness-of-fit parameter for all reflections	1.04
Goodness-of-fit parameter for significantly intense reflections	1.073
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
179328 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/25.	4322591.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.	4322591.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322591.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322591.cif
21453	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 4322591 via cif-deposit CGI script.	4322591.cif