Crystallography Open Database

Information card for entry 4304005

Preview

Coordinates	4304005.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex 9 (I-35 vv)
Formula	C56 H56 B4 Cu4 F16 N24
Calculated formula	C56 H64 B4 Cu4 F16 N24
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1(cc(n2c3cc4[n]5c[n]3[Cu]3([n]12)[n]1c(cc(n1c1cc2[n](c[n]31)[Cu]1([n]3c(cc6n7c(cc([n]7[Cu]7([n]8c(cc(n8c8cc9[n]([Cu]5([n]5n4c(cc5C)C)[n]4n9c(cc4C)C)c[n]78)C)C)[n]6c3)C)C)n3c(cc([n]13)C)C)[n]1n2c(cc1C)C)C)C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Self-assembly of Ligands Designed for the Building of a New Type of [2 x 2] Metallic Grid. Anion Encapsulation and Diffusion NMR Spectroscopy
Authors of publication	Blanca R. Manzano; Félix A. Jalón; Isabel M. Ortiz; M. Laura Soriano; Felipe Gómez de la Torre; José Elguero; Miguel A. Maestro; Kurt Mereiter; Tim D. W. Claridge
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	413 - 428
a	17.3669 ± 0.0013 Å
b	25.742 ± 0.002 Å
c	19.5594 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	8744.2 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4304005.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304005.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304005.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.	4304005.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304005.cif