Crystallography Open Database

Information card for entry 7705037

Preview

Coordinates	7705037.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(TPP)Zr(XbicH2).7(THF)
Chemical name	Tetraphenylporphyrin-(9,9-dimethylxanthene-4,5-bis(iminium)bis(4,6-ditertbutylcatecholato))zirconium(IV) hepta-tetrahydrofuran solvate
Formula	C117 H138 N6 O12 Zr
Calculated formula	C117 H138 N6 O12 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	20.745 ± 0.003 Å
b	17.732 ± 0.002 Å
c	28.218 ± 0.004 Å
α	90°
β	108.601 ± 0.0018°
γ	90°
Cell volume	9838 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0639
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7705037.cif
254850	2020-08-06	cif/ Adding structures of 7705037, 7705038 via cif-deposit CGI script.	7705037.cif