Crystallography Open Database

Information card for entry 4129230

Preview

Coordinates	4129230.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[PhBP3]CoSPh
Formula	C102 H92 B2 Co2 P6 S2
Calculated formula	C51 H46 B Co P3 S
SMILES	[Co]12([P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
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	16.8066 ± 0.0016 Å
b	14.0767 ± 0.0013 Å
c	19.2736 ± 0.0018 Å
α	90°
β	113.801 ± 0.002°
γ	90°
Cell volume	4172 ± 0.7 Å³
Cell temperature	96 K
Ambient diffraction temperature	96 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4129230.cif