Crystallography Open Database

Information card for entry 4103904

Preview

Coordinates	4103904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H66 Cu2 N6 O20
Calculated formula	C26 H6 Cu2 O10.28
Title of publication	High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites
Authors of publication	Xiang Lin; Irvin Telepeni; Alexander J. Blake; Anne Dailly; Craig M. Brown; Jason M. Simmons; Marco Zoppi; Gavin S. Walker; K. Mark Thomas; Timothy J. Mays; Peter Hubberstey; Neil R. Champness; Martin Schröder
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2159 - 2171
a	18.852 ± 0.003 Å
b	18.852 ± 0.003 Å
c	27.417 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	9744 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.864 Å
Diffraction radiation type	synchrotronradiation
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178785 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/39.	4103904.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103904.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103904.cif
28381	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103904 via cif-deposit CGI script.	4103904.cif