Crystallography Open Database

Information card for entry 1559559

Preview

Coordinates	1559559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H184 Hf2 O28 Si14
Calculated formula	C96 H184 Hf2 O28 Si14
Title of publication	Zirconium and hafnium polyhedral oligosilsesquioxane complexes ‒ green homogeneous catalysts in the formation of bio-derived ethers via a MPV/etherification reaction cascade
Authors of publication	Garg, Shipra; Unruh, Daniel K.; Krempner, Clemens
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	1
Pages of publication	211 - 218
a	20.061 ± 0.004 Å
b	24.064 ± 0.005 Å
c	27.568 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	13308 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
261516 (current)	2021-02-05	cif/ Updating files of 1559556, 1559557, 1559558, 1559559 Original log message: Adding full bibliography for 1559556--1559559.cif.	1559559.cif
259268	2020-11-28	cif/ Adding structures of 1559556, 1559557, 1559558, 1559559 via cif-deposit CGI script.	1559559.cif