Crystallography Open Database

Information card for entry 4337953

Preview

Coordinates	4337953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H130 Cl6 N16 Nd S8
Calculated formula	C114 H130 Cl6 N16 Nd S8
Title of publication	ABAB Homoleptic Bis(phthalocyaninato)lanthanide(III) Complexes: Original Octupolar Design Leading to Giant Quadratic Hyperpolarizability.
Authors of publication	Ayhan, Mehmet Menaf; Singh, Anu; Jeanneau, Erwann; Ahsen, Vefa; Zyss, Joseph; Ledoux-Rak, Isabelle; Gürek, Ayşe Gül; Hirel, Catherine; Bretonnière, Yann; Andraud, Chantal
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	9
Pages of publication	4359 - 4370
a	23.275 ± 0.001 Å
b	29.404 ± 0.001 Å
c	32.015 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	21910.4 ± 1.8 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	0.1007
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for all reflections	0.2057
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	0.8431
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.	4337953.cif
115767	2014-06-05	cif/ Updating files of 4337951, 4337952, 4337953, 4337954 Original log message: Adding full bibliography for 4337951--4337954.cif.	4337953.cif
108505	2014-04-02	cif/ Adding structures of 4337953 via cif-deposit CGI script.	4337953.cif