Crystallography Open Database

Information card for entry 7220920

7220919 << 7220920 >> 7220921

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Coordinates	7220920.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(PPh3)2O2]
Formula	C63 H50 Cl2 D2 Ir N3 O2 P4 S2
Calculated formula	C62.999 H50 Cl1.998 D1.998 Ir N3 O2 P4 S2
Title of publication	Hydrogen and oxygen activation by an iridium precursor containing the 4,5-bis(diphenylthiophosphinoyl)-1,2,3-triazole ligand
Authors of publication	Zúñiga-Villarreal, Noé; Hernández-Juárez, Martín; Toscano, Ruben Alfredo; Cortes-Guzman, Fernando
Journal of publication	RSC Adv.
Year of publication	2015
a	14.3017 ± 0.0003 Å
b	23.0762 ± 0.0006 Å
c	18.2448 ± 0.0004 Å
α	90°
β	101.006 ± 0.001°
γ	90°
Cell volume	5910.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
139796 (current)	2015-06-30	cif/ Adding structures of 7220918, 7220919, 7220920, 7220921, 7220922 via cif-deposit CGI script.	7220920.cif