Crystallography Open Database

Information card for entry 4133343

Preview

Coordinates	4133343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.2 H84.8 Cl1.5 N9 Ni O8.7
Calculated formula	C70.2 H84.8 Cl1.5 N9 Ni O8.7
Title of publication	Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond on Structure and Electronic Properties.
Authors of publication	Cirulli, Martina; Kaur, Amanpreet; Lewis, James E. M.; Zhang, Zhihui; Kitchen, Jonathan A.; Goldup, Stephen M.; Roessler, Maxie M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	2
Pages of publication	879 - 889
a	17.6574 ± 0.0002 Å
b	19.5677 ± 0.0003 Å
c	22.0939 ± 0.0003 Å
α	79.326 ± 0.001°
β	79.151 ± 0.001°
γ	85.4 ± 0.001°
Cell volume	7359.47 ± 0.18 Å³
Cell temperature	124.27 ± 0.1 K
Ambient diffraction temperature	124.27 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
243164 (current)	2019-11-26	cif/ Adding structures of 4133343 via cif-deposit CGI script.	4133343.cif