Crystallography Open Database

Information card for entry 7705038

Preview

Coordinates	7705038.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(XbicH2)2Zr . 3 CHCl3 . C6H14
Chemical name	Bis(9,9-dimethylxanthene-4,5-bis(4,6-di-tert-butylcatecholatoaldiminium))zirconium(IV) tri-chloroform mono-hexane solvate
Formula	C99 H125 Cl9 N4 O10 Zr
Calculated formula	C92 H110 Cl6 N4 O10 Zr
Title of publication	Synthesis, dynamics and redox properties of eight-coordinate zirconium catecholate complexes.
Authors of publication	Do, Thomas H.; Brown, Seth N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	33
Pages of publication	11648 - 11656
a	35.0034 ± 0.0017 Å
b	15.2378 ± 0.0007 Å
c	24.6829 ± 0.0012 Å
α	90°
β	133.956 ± 0.0012°
γ	90°
Cell volume	9477.3 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
256071 (current)	2020-09-06	cif/ Updating files of 7705037, 7705038 Original log message: Adding full bibliography for 7705037--7705038.cif.	7705038.cif
254850	2020-08-06	cif/ Adding structures of 7705037, 7705038 via cif-deposit CGI script.	7705038.cif