Crystallography Open Database

Information card for entry 4502653

Preview

Coordinates	4502653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H2 B0.25 Cu0.5 F N1.5 O2.17
Calculated formula	C2 H2 B0.25 Cu0.5 F N1.5 O2.16667
Title of publication	Engineering Three-Dimensional Chains of Porous Nanoballs from a 1,2,4-Triazole-carboxylate Supramolecular Synthon
Authors of publication	Naik, Anil D.; Dîrtu, Marinela M.; Léonard, Alexandre; Tinant, Bernard; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1798
a	21.037 ± 0.006 Å
b	21.037 ± 0.006 Å
c	21.037 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	9310 ± 5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	217
Hermann-Mauguin space group symbol	I -4 3 m
Hall space group symbol	I -4 2 3
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1683
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71069 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.	4502653.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502653.cif
36502	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502653 via cif-deposit CGI script.	4502653.cif