Crystallography Open Database

Information card for entry 1548195

Preview

Coordinates	1548195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C430 H719 Cr28 Cu F32 N8 Ni4 O134 S2
Calculated formula	C429.503 H718.078 Cr28 Cu0.9995 F32 N7.999 Ni4 O134 S2
Title of publication	Making hybrid [n]-rotaxanes as supramolecular arrays of molecular electron spin qubits
Authors of publication	Antonio Fernandez; Jesus Ferrando-Soria; Eufemio Moreno Pineda; Floriana Tuna; Inigo J. Vitorica-Yrezabal; Christiane Knappke; Jakub Ujma; Christopher A. Muryn; Grigore A. Timco; Perdita E. Barran; Arzhang Ardavan; Richard E.P. Winpenny
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	10240
a	17.4882 ± 0.0005 Å
b	31.3959 ± 0.0007 Å
c	57.0602 ± 0.0015 Å
α	78.323 ± 0.002°
β	84.724 ± 0.002°
γ	89.6349 ± 0.0019°
Cell volume	30548.6 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.229
Residual factor for significantly intense reflections	0.1727
Weighted residual factors for significantly intense reflections	0.4375
Weighted residual factors for all reflections included in the refinement	0.4833
Goodness-of-fit parameter for all reflections included in the refinement	1.462
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
203531 (current)	2017-11-24	cif/ Adding structures of 1548195 via cif-deposit CGI script.	1548195.cif