Crystallography Open Database

Information card for entry 4323189

Preview

Coordinates	4323189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H94 Cl3 N O4 Zr2
Calculated formula	C66 H78 Cl3 N O4 Zr2
SMILES	[Zr]1234567([Cl][Zr]89%10%11%12(Cl)([O]1[C@H]([C@@H](O2)Cc1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1)([O]3[C@H]([C@@H](O8)Cc1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)(Cl)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[NH+](CC)(CC)CC
Title of publication	Mono(pentamethylcyclopentadienyl)titanium and -zirconium Complexes Supported by Chiral Diolate Ligands. X-ray Crystal Structures of [(η-C5Me5)TiCl(μ-η1,η1-2-CF3-dpbd)]2 and [HNEt3][(η-C5Me5)2Zr2Cl2(μ-Cl)(μ-η1,η2-3,5-Me2-dpbd)2]
Authors of publication	David L. Clark; Damon R. Click; Steven K. Grumbine; Brian L. Scott; John G. Watkin
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	6237 - 6243
a	13.615 ± 0.002 Å
b	13.623 ± 0.002 Å
c	36.042 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6685 ± 1.7 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	6
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	0.1313
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for all reflections	0.1997
Weighted residual factors for significantly intense reflections	0.1542
Goodness-of-fit parameter for all reflections	0.949
Goodness-of-fit parameter for significantly intense reflections	0.978
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
256254 (current)	2020-09-09	cif/4 Fixing Z values and formulae	4323189.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4323189.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.	4323189.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323189.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323189.cif
22175	2011-07-04	../uploads/cif-deposit/cod/cif Adding structures of 4323189 via cif-deposit CGI script.	4323189.cif