Crystallography Open Database

Information card for entry 1516681

Preview

Coordinates	1516681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91.81 H109.81 Cl6.44 Cu F N4 O10
Calculated formula	C91.8123 H109.812 Cl6.437 Cu F N4 O10
Title of publication	Selective recognition of fluoride anion in water by a copper(ii) center embedded in a hydrophobic cavity
Authors of publication	Brugnara, Andrea; Topić, Filip; Rissanen, Kari; Lande, Aurélien de la; Colasson, Benoit; Reinaud, Olivia
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3897
a	17.7109 ± 0.0007 Å
b	28.5979 ± 0.0015 Å
c	31.0744 ± 0.0019 Å
α	67.271 ± 0.005°
β	79.167 ± 0.004°
γ	84.672 ± 0.004°
Cell volume	14254.5 ± 1.4 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 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	0.2215
Residual factor for significantly intense reflections	0.1384
Weighted residual factors for significantly intense reflections	0.3579
Weighted residual factors for all reflections included in the refinement	0.4234
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516681.cif
123374	2014-09-08	cif/ Updating files of 1516681 Original log message: Adding full bibliography for 1516681.cif.	1516681.cif
117851	2014-06-18	cif/ Adding structures of 1516681 via cif-deposit CGI script.	1516681.cif