Crystallography Open Database

Information card for entry 4131139

Preview

Coordinates	4131139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br2 Co N4 O2
Calculated formula	C18 H18 Br1.99933 Co N4 O2
Title of publication	Relaxation Dynamics of Identical Trigonal Bipyramidal Cobalt Molecules with Different Local Symmetries and Packing Arrangements: Magnetostructural Correlations and ab inito Calculations.
Authors of publication	Woods, Toby J.; Ballesteros-Rivas, María F; Gómez-Coca, Silvia; Ruiz, Eliseo; Dunbar, Kim R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	50
Pages of publication	16407 - 16416
a	11.7529 ± 0.0004 Å
b	15.0871 ± 0.0005 Å
c	20.3 ± 0.0007 Å
α	90.776 ± 0.001°
β	102.873 ± 0.001°
γ	110.796 ± 0.001°
Cell volume	3263.46 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0805
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241424 (current)	2019-11-25	cif/ Adding structures of 4131136, 4131137, 4131138, 4131139, 4131140, 4131141 via cif-deposit CGI script.	4131139.cif