Crystallography Open Database

Information card for entry 1559014

Preview

Coordinates	1559014.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	hydrotris(3-phenyl-5-methylpyrazolyl)borate magnanese(II) choride
Formula	C30 H28 B Cl Mn N6
Calculated formula	C30 H28 B Cl Mn N6
SMILES	[BH]12n3c(C)cc(c4ccccc4)[n]3[Mn](Cl)([n]3c(cc(C)n13)c1ccccc1)[n]1c(cc(C)n21)c1ccccc1
Title of publication	Orbital energy mismatch engenders high-spin ground states in heterobimetallic complexes
Authors of publication	Coste, Scott C.; Pearson, Tyler J.; Altman, Alison B.; Klein, Ryan A.; Finney, Brian A.; Hu, Michael Y.; Alp, E. Ercan; Vlaisavljevich, Bess; Freedman, Danna E.
Journal of publication	Chemical Science
Year of publication	2020
a	12.023 ± 0.0013 Å
b	12.023 ± 0.0013 Å
c	32.558 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	4075.8 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.07 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
256235 (current)	2020-09-09	cif/ Adding structures of 1559010, 1559011, 1559012, 1559013, 1559014, 1559015 via cif-deposit CGI script.	1559014.cif