Crystallography Open Database

Information card for entry 4114334

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Structure parameters

Formula	C75 H114 N6 O9 Ru3
Calculated formula	C75 H114 N6 O9 Ru3
Title of publication	Selective Complexation of Li+ in Water at Neutral pH Using a Self-Assembled Ionophore
Authors of publication	Zacharias Grote; Marie-Line Lehaire; Rosario Scopelliti; Kay Severin
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13638 - 13639
a	14.8174 ± 0.0008 Å
b	15.9698 ± 0.0012 Å
c	17.6032 ± 0.0011 Å
α	107.677 ± 0.006°
β	94.282 ± 0.005°
γ	103.261 ± 0.005°
Cell volume	3815.9 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114334.cif
178914	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 4/11/43.	4114334.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114334.cif
67631	2012-10-01	cif/ Adding structures of 4114334 via cif-deposit CGI script.	4114334.cif