Crystallography Open Database

Information card for entry 4129236

Preview

Coordinates	4129236.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[PhBP3]CoOCPh3
Formula	C70 H62 B Co O P3
Calculated formula	C70 H62 B Co O P3
SMILES	[Co]12([P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.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	12.942 ± 0.001 Å
b	20.8485 ± 0.0015 Å
c	21.5457 ± 0.0016 Å
α	77.529 ± 0.001°
β	82.143 ± 0.001°
γ	88.626 ± 0.001°
Cell volume	5622.9 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0797
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.406
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.	4129236.cif