Crystallography Open Database

Information card for entry 4304411

Preview

Coordinates	4304411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C792 H1096 Cl28 Cu38 N312 O128
Calculated formula	C216 H24 Cl12 Cu19.104 N96 O64.368
Title of publication	Expanded Sodalite-Type Metal-Organic Frameworks: Increased Stability and H2 Adsorption through Ligand-Directed Catenation
Authors of publication	Mircea Dincǎ; Anne Dailly; Charlene Tsay; Jeffrey R. Long
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11 - 13
a	29.03 ± 0.004 Å
b	29.03 ± 0.004 Å
c	29.03 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	24465 ± 6 Å³
Cell temperature	161 ± 2 K
Ambient diffraction temperature	161 ± 2 K
Number of distinct elements	6
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.1751
Residual factor for significantly intense reflections	0.1254
Weighted residual factors for significantly intense reflections	0.3524
Weighted residual factors for all reflections included in the refinement	0.364
Goodness-of-fit parameter for all reflections included in the refinement	4.777
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
179082 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/44.	4304411.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304411.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304411.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304411.cif