Crystallography Open Database

Information card for entry 7214109

Preview

Coordinates	7214109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.99 H55.99 N6 Ni S2
Calculated formula	C61.984 H55.98 N6 Ni S2
Title of publication	Temperature-dependent guest reorientation: a reversible order‒disorder transformation in a single crystal
Authors of publication	Lusi, Matteo; Barbour, Leonard J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	36
a	10.6221 ± 0.0007 Å
b	23.1917 ± 0.0016 Å
c	23.0275 ± 0.0015 Å
α	90°
β	99.649 ± 0.004°
γ	90°
Cell volume	5592.4 ± 0.6 Å³
Cell temperature	313 ± 2 K
Ambient diffraction temperature	313 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1347
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
180472 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214109.cif
105244	2014-03-12	cif/ Adding structures of 7214106, 7214107, 7214108, 7214109 via cif-deposit CGI script.	7214109.cif