Crystallography Open Database

Information card for entry 1515071

Preview

Coordinates	1515071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H66 Co2 N10 O18
Calculated formula	C60 H32 Co2 N6 O12
Title of publication	Selective CO2 uptake and inverse CO2/C2H2 selectivity in a dynamic bifunctional metal‒organic framework
Authors of publication	Yang, Wenbin; Davies, Andrew J.; Lin, Xiang; Suyetin, Mikhail; Matsuda, Ryotaro; Blake, Alexander J.; Wilson, Claire; Lewis, William; Parker, Julia E.; Tang, Chiu C.; George, Michael W.; Hubberstey, Peter; Kitagawa, Susumu; Sakamoto, Hirotoshi; Bichoutskaia, Elena; Champness, Neil R.; Yang, Sihai; Schröder, Martin
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	2993
a	10.09 ± 0.002 Å
b	16.362 ± 0.003 Å
c	24.453 ± 0.005 Å
α	106.75 ± 0.03°
β	92.97 ± 0.03°
γ	103.16 ± 0.03°
Cell volume	3734.2 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.202
Weighted residual factors for all reflections included in the refinement	0.222
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515071.cif
110858	2014-04-20	cif/ Adding structures of 1515070, 1515071 via cif-deposit CGI script.	1515071.cif