Crystallography Open Database

Information card for entry 4122815

Preview

Coordinates	4122815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H55.86 B Br0.07 Co P3
Calculated formula	C36 H55.868 B Br0.066 Co P3
Title of publication	Free H2 Rotation vs Jahn-Teller Constraints in the Nonclassical Trigonal (TPB)Co-H2 Complex.
Authors of publication	Gunderson, William A.; Suess, Daniel L. M.; Fong, Henry; Wang, Xiaoping; Hoffmann, Christina M.; Cutsail Iii, George E.; Peters, Jonas C.; Hoffman, Brian M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	42
Pages of publication	14998 - 15009
a	10.8535 ± 0.0002 Å
b	11.216 ± 0.0002 Å
c	16.7367 ± 0.0003 Å
α	91.474 ± 0.002°
β	101.653 ± 0.002°
γ	118.93 ± 0.002°
Cell volume	1728.21 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0664
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	1 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122815.cif
127107	2014-11-12	cif/ Updating files of 4122815 Original log message: Adding full bibliography for 4122815.cif.	4122815.cif
125396	2014-10-15	cif/ Adding structures of 4122815 via cif-deposit CGI script.	4122815.cif