Crystallography Open Database

Information card for entry 1547989

Preview

Coordinates	1547989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H44 F6 Ir O2 P2
Calculated formula	C48 H44 F6 Ir O2 P2
SMILES	[Ir](F)(F)(F)(F)([F-])[F-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
Title of publication	Iridates from the molecular side
Authors of publication	Kasper S. Pedersen; Jesper Bendix; Alain Tressaud; Etienne Durand; Hogni Weihe; Zaher Salman; Thorbjorn J Morsing; Daniel N. Woodruff; Yanhua Lan; Wolfgang Wernsdorfer; Corine Mathoniere; Stergios Piligkos; Sophia I. Klokishner; Serghei Ostrovsky; Katharina Ollefs; Fabrice Wilhelm; Andrei Rogalev; Rodolphe Clerac
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	12195
a	9.98 ± 0.0004 Å
b	10.9599 ± 0.0004 Å
c	21.0009 ± 0.0008 Å
α	75.729 ± 0.001°
β	78.004 ± 0.001°
γ	71.392 ± 0.001°
Cell volume	2088.84 ± 0.14 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0409
Weighted residual factors for all reflections included in the refinement	0.0419
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203078 (current)	2017-11-10	cif/ Adding structures of 1547989 via cif-deposit CGI script.	1547989.cif