Crystallography Open Database

Information card for entry 4322538

Preview

Coordinates	4322538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Cl3 N2 Zr
Calculated formula	C29 H41 Cl3 N2 Zr
SMILES	C1(=CC(C)=[N]([Zr](N1c1c(cccc1C(C)C)C(C)C)(Cl)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)C
Title of publication	Five- and Six-Coordinate Group 4 Compounds Stabilized by β-Ketiminate and Diketiminate Ligands: Syntheses and Comparisons between Solid-State and Solution Structures
Authors of publication	Lena Kakaliou; Scanlon; Baixin Qian; Sung W. Baek; Milton R. Smith; Douglas H. Motry
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	5964 - 5977
a	14.054 ± 0.003 Å
b	21.842 ± 0.004 Å
c	9.856 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3025.5 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for all reflections	0.1144
Weighted residual factors for significantly intense reflections	0.1032
Goodness-of-fit parameter for all reflections	0.859
Goodness-of-fit parameter for significantly intense reflections	0.863
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.	4322538.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.	4322538.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322538.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322538.cif
20849	2011-06-14	../uploads/cif-deposit/cod/cif Adding structures of 4322538 via cif-deposit CGI script.	4322538.cif