Crystallography Open Database

Information card for entry 4326326

Preview

Coordinates	4326326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H45 In N3 O12.5
Calculated formula	C36 H24 In N O8
Title of publication	Pore with Gate: Enhancement of the Isosteric Heat of Adsorption of Dihydrogen via Postsynthetic Cation Exchange in Metal-Organic Frameworks
Authors of publication	Sihai Yang; Gregory S. B. Martin; Jeremy J. Titman; Alexander J. Blake; David R. Allan; Neil R. Champness; Martin Schröder
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9374 - 9384
a	45.04 ± 0.005 Å
b	9.7592 ± 0.001 Å
c	9.9522 ± 0.001 Å
α	90°
β	102.486 ± 0.002°
γ	90°
Cell volume	4271.1 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.213
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.6941 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4326326.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326326.cif
48490	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326326 via cif-deposit CGI script.	4326326.cif