Crystallography Open Database

Information card for entry 1540680

Preview

Coordinates	1540680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H52 Cl14 Co N6 S2
Calculated formula	C42 H24 Co N6 S2
Title of publication	Guest-dependent single-ion magnet behaviour in a cobalt(ii) metal‒organic framework
Authors of publication	Vallejo, Julia; Fortea-Pérez, Francisco R.; Pardo, Emilio; Benmansour, Samia; Castro, Isabel; Krzystek, J.; Armentano, Donatella; Cano, Joan
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	3
Pages of publication	2286
a	13.593 ± 0.005 Å
b	17.194 ± 0.005 Å
c	18.45 ± 0.005 Å
α	99.319 ± 0.005°
β	100.076 ± 0.005°
γ	107.842 ± 0.005°
Cell volume	3933 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1824
Residual factor for significantly intense reflections	0.1485
Weighted residual factors for significantly intense reflections	0.3876
Weighted residual factors for all reflections included in the refinement	0.4104
Goodness-of-fit parameter for all reflections included in the refinement	1.483
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177713 (current)	2016-03-05	cif/ Updating files of 1540680, 1540681, 1540682, 1540683, 1540684, 1540685, 1540686 Original log message: Adding full bibliography for 1540680--1540686.cif.	1540680.cif
171429	2015-12-11	cif/ Adding structures of 1540680, 1540681, 1540682, 1540683, 1540684, 1540685, 1540686 via cif-deposit CGI script.	1540680.cif