Crystallography Open Database

Information card for entry 4304002

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Coordinates	4304002.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex 18 (R-173 - 1026fj)
Formula	C84 H92 Cu4 N24 O12 S4
Calculated formula	C84 H92 Cu4 N24 O12 S4
SMILES	[Cu]123[n]4n(c(cc4C)C)c4[n]1[n]1[Cu]5([n]6n(c1cc4)c(C)cc6C)[n]1n(c(cc1C)C)c1[n]5[n]4[Cu]5([n]6n(c4cc1)c(C)cc6C)[n]1n(c(cc1C)C)c1[n]5[n]4[Cu]5([n]6n(c4cc1)c(C)cc6C)[n]1n(c(cc1C)C)c1[n]5[n]2c(n2[n]3c(cc2C)C)cc1.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
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	13.4233 ± 0.0006 Å
b	33.8902 ± 0.0015 Å
c	22.0612 ± 0.0009 Å
α	90°
β	99.731 ± 0.001°
γ	90°
Cell volume	9891.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0716
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
179078 (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 4/30/40.	4304002.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304002.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304002.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.	4304002.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304002.cif