Crystallography Open Database

Information card for entry 4115592

Preview

Coordinates	4115592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H163 Cu10 La2 N20 O79
Calculated formula	C96 H108 Cu10 La2 N20 O42
Title of publication	Chiral 15-Metallacrown-5 Complexes Differentially Bind Carboxylate Anions
Authors of publication	Annabel D. Cutland; Jason A. Halfen; Jeff W. Kampf; Vincent L. Pecoraro
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6211 - 6212
a	14.6821 ± 0.0002 Å
b	38.1937 ± 0.0007 Å
c	15.6385 ± 0.0002 Å
α	90°
β	117.862 ± 0.001°
γ	90°
Cell volume	7752.9 ± 0.2 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.115
Residual factor for significantly intense reflections	0.109
Weighted residual factors for significantly intense reflections	0.2968
Weighted residual factors for all reflections included in the refinement	0.3009
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178926 (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 4/11/55.	4115592.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115592.cif
69184	2012-12-03	cif/ Adding structures of 4115592 via cif-deposit CGI script.	4115592.cif