Crystallography Open Database

Information card for entry 1551071

Preview

Coordinates	1551071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H25 Cl3 Co N4
Calculated formula	C12 H25 Cl3 Co N4
Title of publication	In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(II)
Authors of publication	Murrie, Mark; Hay, Moya; Sarkar, Arup; Craig, Gavin A.; Bhaskaran, Lakshmi; Nehrkorn, Joscha; Ozerov, Mykhaylo; Marriott, Katie; Wilson, Claire; Rajaraman, Gopalan; Hill, Stephen
Journal of publication	Chemical Science
Year of publication	2019
a	10.581 ± 0.003 Å
b	10.581 ± 0.003 Å
c	12.329 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1195.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	155
Hermann-Mauguin space group symbol	R 3 2
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215336 (current)	2019-05-21	cif/ Adding structures of 1551071 via cif-deposit CGI script.	1551071.cif