Crystallography Open Database

Information card for entry 4101542

Preview

Coordinates	4101542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H8 Cu2 N18 O8
Calculated formula	C23 H8 Cu2 N18 O8
Title of publication	Microporous metal-organic frameworks incorporating 1,4-benzeneditetrazolate: syntheses, structures, and hydrogen storage properties.
Authors of publication	Dinca, Mircea; Yu, Anta F; Long, Jeffrey R
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	27
Pages of publication	8904 - 8913
a	22.34 ± 0.004 Å
b	7.079 ± 0.001 Å
c	13.644 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2157.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	74
Hermann-Mauguin space group symbol	I m m a
Hall space group symbol	-I 2b 2
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.775 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4101542.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101542.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101542.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4101542.cif
396	2008-06-20	Adding new CIF files from J-Am-Chem-Soc-2006/.	4101542.cif