Crystallography Open Database

Information card for entry 7127311

Preview

Coordinates	7127311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 Cl2 Co N P3
Calculated formula	C39 H52 Cl2 Co N P3
SMILES	[Co]12(Cl)([P](CN(Cc3ccccc3)Cc3ccccc3)(c3ccccc3[P]2(C(C)C)C(C)C)c2ccccc2[P]1(C(C)C)C(C)C)Cl
Title of publication	Hydrogenation and electrocatalytic reduction of carbon dioxide to formate with a single Co catalyst.
Authors of publication	Wang, Fang; Cannon, Austin T.; Bhattacharya, Moumita; Baumgarten, Robert; VanderLinden, Ryan T.; Saouma, Caroline T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	81
Pages of publication	12142 - 12145
a	15.4027 ± 0.0008 Å
b	15.4027 ± 0.0008 Å
c	32.0302 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	7598.9 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
260621 (current)	2021-01-07	cif/ Updating files of 7127304, 7127305, 7127306, 7127307, 7127308, 7127309, 7127310, 7127311, 7127312 Original log message: Adding full bibliography for 7127304--7127312.cif.	7127311.cif
256602	2020-09-22	cif/ Adding structures of 7127304, 7127305, 7127306, 7127307, 7127308, 7127309, 7127310, 7127311, 7127312 via cif-deposit CGI script.	7127311.cif