Crystallography Open Database

Information card for entry 4135054

Preview

Coordinates	4135054.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(mu2-3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4'-7,7'-tetrabromo-5,5'-6,6'-tetraolato)-bis(tris (2-pyridylmethyl)amine)-di-cobalt(III) bis(perchlorate) acetone solvate
Formula	C68.58 H75.16 Br4 Cl2 Co2 N8 O15.86
Calculated formula	C68.5815 H75.163 Br4 Cl2 Co2 N8 O15.8605
Title of publication	Understanding the Origin of One- or Two-Step Valence Tautomeric Transitions in Bis(dioxolene)-Bridged Dinuclear Cobalt Complexes.
Authors of publication	Gransbury, Gemma K.; Livesay, Brooke N.; Janetzki, Jett T.; Hay, Moya A.; Gable, Robert W.; Shores, Matthew P.; Starikova, Alyona; Boskovic, Colette
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.4672 ± 0.0004 Å
b	15.7188 ± 0.0004 Å
c	20.5224 ± 0.0005 Å
α	111.532 ± 0.002°
β	90.341 ± 0.002°
γ	109.649 ± 0.003°
Cell volume	3764.1 ± 0.2 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
252579 (current)	2020-06-04	cif/ Adding structures of 4135054 via cif-deposit CGI script.	4135054.cif