Crystallography Open Database

Information card for entry 4129233

Preview

Coordinates	4129233.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[PhBP3]CoS(2,4,6-tBu-Ph)
Formula	C69 H76 B Co P3 S
Calculated formula	C69 H76 B Co P3 S
SMILES	[Co]12([P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1
Title of publication	Spin-state tuning at pseudotetrahedral d(7) ions: examining the structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
Authors of publication	Jenkins, David M.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Journal issue	19
Pages of publication	7148 - 7165
a	13.8333 ± 0.001 Å
b	13.9539 ± 0.001 Å
c	17.5922 ± 0.0013 Å
α	99.145 ± 0.001°
β	106.587 ± 0.001°
γ	107.029 ± 0.001°
Cell volume	3000.8 ± 0.4 Å³
Cell temperature	96 K
Ambient diffraction temperature	96 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	0.1759
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.576
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
240010 (current)	2019-11-25	cif/ Adding structures of 4129228, 4129229, 4129230, 4129231, 4129232, 4129233, 4129234, 4129235, 4129236, 4129237, 4129238, 4129239, 4129240 via cif-deposit CGI script.	4129233.cif