Crystallography Open Database

Information card for entry 4002683

Preview

Coordinates	4002683.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(py3tren)AlCoCl
Formula	C21 H24 Al Cl Co N7
Calculated formula	C21 H24 Al Cl Co N7
SMILES	[Al]1234[Co]56(Cl)[n]7c(N2CC[N]1(CCN3c1cccc[n]51)CCN4c1cccc[n]61)cccc7
Title of publication	Installing Heterobimetallic Cobalt‒Aluminum Single Sites on a Metal Organic Framework Support
Authors of publication	Thompson, Anthony B.; Pahls, Dale R.; Bernales, Varinia; Gallington, Leighanne C.; Malonzo, Camille D.; Webber, Thomas; Tereniak, Stephen J.; Wang, Timothy C.; Desai, Sai Puneet; Li, Zhanyong; Kim, In Soo; Gagliardi, Laura; Penn, R. Lee; Chapman, Karena W.; Stein, Andreas; Farha, Omar K.; Hupp, Joseph T.; Martinson, Alex B. F.; Lu, Connie C.
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	18
Pages of publication	6753
a	14.511 ± 0.002 Å
b	9.9585 ± 0.0014 Å
c	15.004 ± 0.002 Å
α	90°
β	101.548 ± 0.002°
γ	90°
Cell volume	2124.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
186905 (current)	2016-10-04	cif/ Adding structures of 4002682, 4002683, 4002684, 4002685 via cif-deposit CGI script.	4002683.cif