Crystallography Open Database

Information card for entry 1551545

Preview

Coordinates	1551545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C246 H126 Co6 N8 P6 Te8
Calculated formula	C246 H126 Co6 N8 P6 Te8
Title of publication	Single-crystal-to-single-crystal intercalation of a low-bandgap superatomic crystal
Authors of publication	Evan S. O'Brien; M. Tuan Trinh; Rose L. Kann; Jia Chen; Giselle A. Elbaz; Amrita Masurkar; Timothy L. Atallah; Maria V. Paley; Nilam Patel; Daniel W. Paley; Ioannis Kymissis; Andrew C. Crowther; Andrew J. Millis; David R. Reichman; X.-Y. Zhu; Xavier Roy
Journal of publication	Nature Chemistry
Year of publication	2017
Journal volume	9
Pages of publication	1170 - 1174
a	26.5695 ± 0.001 Å
b	17.056 ± 0.0005 Å
c	21.1219 ± 0.0008 Å
α	90°
β	104.26 ± 0.004°
γ	90°
Cell volume	9276.9 ± 0.6 Å³
Cell temperature	102 ± 4 K
Ambient diffraction temperature	102 ± 4 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.1162
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.2802
Weighted residual factors for all reflections included in the refinement	0.2957
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216155 (current)	2019-06-20	cif/ Adding structures of 1551545 via cif-deposit CGI script.	1551545.cif