Crystallography Open Database

Information card for entry 1547991

Preview

Coordinates	1547991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 Cl6 Ir P2
Calculated formula	C48 H40 Cl6 Ir P2
SMILES	[Ir](Cl)(Cl)(Cl)(Cl)([Cl-])[Cl-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	10.0669 ± 0.0009 Å
b	10.1893 ± 0.0009 Å
c	11.8996 ± 0.0011 Å
α	93.574 ± 0.003°
β	99.116 ± 0.003°
γ	115.451 ± 0.003°
Cell volume	1076.51 ± 0.17 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 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	0.0128
Residual factor for significantly intense reflections	0.0127
Weighted residual factors for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.0331
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
203080 (current)	2017-11-10	cif/ Adding structures of 1547991 via cif-deposit CGI script.	1547991.cif