Crystallography Open Database

Information card for entry 4301607

Preview

Coordinates	4301607.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	catena-[(μ4-1,2-Bis(1,2,4-triazol-4-yl)ethane-κN1:κN2:κN1':κN2')- (μ2-1,2-bis(1,2,4-triazol-4-yl)ethane-κN1:κN2)cadmium(II)] diperchlorate
Formula	C12 H16 Cd Cl2 N12 O8
Calculated formula	C12 H16 Cd Cl2 N12 O8
Title of publication	Crystal Structure Solid-State Cross Polarization Magic Angle Spinning 13C NMR Correlation in Luminescent d10 Metal-Organic Frameworks Constructed with the 1,2-Bis(1,2,4-triazol-4-yl)ethane Ligand
Authors of publication	Hesham A. Habib; Anke Hoffmann; Henning A. Höppe; Gunther Steinfeld; Christoph Janiak
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2166 - 2180
a	8.2335 ± 0.0001 Å
b	17.8751 ± 0.0004 Å
c	14.2061 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2090.78 ± 0.07 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179054 (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 4/30/16.	4301607.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301607.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301607.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301607.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301607.cif