Crystallography Open Database

Information card for entry 4322166

Preview

Coordinates	4322166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Cu F5 N6 Nb O3
Calculated formula	C20 H22 Cu F5 N6 Nb O3
SMILES	[Nb](F)(F)(F)(F)(F)O[Cu]12([n]3ccccc3Nc3[n]1cccc3)[n]1ccccc1Nc1[n]2cccc1.O.O
Title of publication	Cu(C10H9N3)2MOF5.2H2O (M = Nb, Ta): Aligned [MOF5]2- Oxide Fluoride Anions
Authors of publication	Alexander J. Norquist; Charlotte L. Stern; Kenneth R. Poeppelmeier
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3448 - 3449
a	9.472 ± 0.0004 Å
b	19.3027 ± 0.0008 Å
c	13.0634 ± 0.0005 Å
α	90°
β	91.155 ± 0.001°
γ	90°
Cell volume	2387.96 ± 0.17 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections	0.025
Weighted residual factors for all reflections included in the refinement	0.025
Goodness-of-fit parameter for all reflections	2.002
Goodness-of-fit parameter for all reflections included in the refinement	2
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322166.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322166.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322166.cif
20425	2011-06-06	../uploads/cif-deposit/cod/cif Adding structures of 4322166 via cif-deposit CGI script.	4322166.cif