Crystallography Open Database

Information card for entry 7041176

Preview

Coordinates	7041176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H37 Br2 Co N4 P
Calculated formula	C22 H37 Br2 Co N4 P
SMILES	Br[Co]12(Br)[P](Nc3[n]1c(n1[n]2c(cc1C(C)C)C(C)C)ccc3)(C(C)(C)C)C(C)(C)C
Title of publication	Regio- and stereo-selective polymerization of 1,3-butadiene catalyzed by phosphorus-nitrogen PN(3)-pincer cobalt(ii) complexes.
Authors of publication	Gong, Dirong; Zhang, Xuequan; Huang, Kuo-Wei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	48
Pages of publication	19399 - 19407
a	11.5226 ± 0.0007 Å
b	12.051 ± 0.0006 Å
c	19.2018 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2666.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
190136 (current)	2017-01-09	cif/ Updating files of 7041173, 7041174, 7041175, 7041176 Original log message: Adding full bibliography for 7041173--7041176.cif.	7041176.cif
188401	2016-11-12	cif/ Adding structures of 7041173, 7041174, 7041175, 7041176 via cif-deposit CGI script.	7041176.cif