Crystallography Open Database

Information card for entry 4115228

Preview

Coordinates	4115228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H62 F6 N7 O14 S2 Yb
Calculated formula	C42 H62 F6 N7 O14 S2 Yb
Title of publication	Structural, Luminescence, and NMR Studies of the Reversible Binding of Acetate, Lactate, Citrate, and Selected Amino Acids to Chiral Diaqua Ytterbium, Gadolinium, and Europium Complexes
Authors of publication	Rachel S. Dickins; Silvio Aime; Andrei S. Batsanov; Andrew Beeby; Mauro Botta; James I. Bruce; Judith A. K. Howard; Christine S. Love; David Parker; Robert D. Peacock; Horst Puschmann
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	12697 - 12705
a	12.277 ± 0.004 Å
b	16.04 ± 0.004 Å
c	13.227 ± 0.004 Å
α	90°
β	102.2 ± 0.02°
γ	90°
Cell volume	2545.9 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
178923 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52.	4115228.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115228.cif
68681	2012-11-20	cif/ Adding structures of 4115228 via cif-deposit CGI script.	4115228.cif