Crystallography Open Database

Information card for entry 4308162

Preview

Coordinates	4308162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H62 Cl6 Cu3 N7 O22.5 S4
Calculated formula	C51 H47 Cl6 Cu3 N7 O15 S4
Title of publication	Tuning the Selectivity/Specificity of Fluorescent Metal Ion Sensors Based on N2S2 Pyridine-Containing Macrocyclic Ligands by Changing the Fluorogenic Subunit: Spectrofluorimetric and Metal Ion Binding Studies
Authors of publication	M. Carla Aragoni; Massimiliano Arca; Andrea Bencini; Alexander J. Blake; Claudia Caltagirone; Greta De Filippo; Francesco A. Devillanova; Alessandra Garau; Thomas Gelbrich; Michael B. Hursthouse; Francesco Isaia; Vito Lippolis; Marta Mameli; Palma Mariani; Barbara Valtancoli; Claire Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4548 - 4559
a	12.297 ± 0.003 Å
b	17.199 ± 0.004 Å
c	17.234 ± 0.004 Å
α	116.069 ± 0.004°
β	104.143 ± 0.004°
γ	91.725 ± 0.004°
Cell volume	3135.1 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.139
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	0.84
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4308162.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308162.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308162.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.	4308162.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308162.cif