Crystallography Open Database

Information card for entry 4117560

Preview

Coordinates	4117560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H112 Cl6 Lu N16 S8
Calculated formula	C114 H112 Cl6 Lu N16 S8
Title of publication	ABAB Homoleptic Bis(phthalocyaninato)lutetium(III) Complex: Toward the Real Octupolar Cube and Giant Quadratic Hyperpolarizability
Authors of publication	Mehmet Menaf Ayhan; Anu Singh; Catherine Hirel; Ayşe Gül Gürek; Vefa Ahsen; Erwann Jeanneau; Isabelle Ledoux-Rak; Joseph Zyss; Chantal Andraud; Yann Bretonnière
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	3655 - 3658
a	23.206 ± 0.005 Å
b	29.202 ± 0.002 Å
c	31.76 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	21523 ± 5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for all reflections	0.1704
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	0.9565
Diffraction radiation wavelength	0.7107 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.	4117560.cif
74679	2013-03-02	cif/ Adding structures of 4117560 via cif-deposit CGI script.	4117560.cif