Crystallography Open Database

Information card for entry 1501629

Preview

Coordinates	1501629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 F4 In N3 O14
Calculated formula	C22 H6 F4 In O8
Title of publication	Pore with gate: modulating hydrogen storage in metal-organic framework materials via cation exchange
Authors of publication	Yang, Sihai; Callear, Samantha K.; Ramirez-Cuesta, Anibal J.; David, William I. F.; Sun, Junliang; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin
Journal of publication	Faraday Discussions
Year of publication	2011
Journal volume	151
Pages of publication	19
a	19.807 ± 0.005 Å
b	19.807 ± 0.005 Å
c	53.454 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	20971 ± 8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.6943 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	1501629.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501629.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501629.cif
27470	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 1501627, 1501628, 1501629, 1501630 via cif-deposit CGI script.	1501629.cif