Crystallography Open Database

Information card for entry 4305283

Preview

Coordinates	4305283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl2 Ir N3
Calculated formula	C36 H30 Cl2 Ir N3
Title of publication	Probing the mer- to fac- Isomerization of Tris-Cyclometallated Homo- and Heteroleptic (C,N)3 Iridium(III) Complexes
Authors of publication	Aidan R. McDonald; Martin Lutz; Lars S. von Chrzanowski; Gerard P. M. van Klink; Anthony L. Spek; Gerard van Koten
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	6681 - 6691
a	14.9298 ± 0.0008 Å
b	9.6998 ± 0.0005 Å
c	20.7136 ± 0.001 Å
α	90°
β	90.325 ± 0.003°
γ	90°
Cell volume	2999.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179090 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/52.	4305283.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305283.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305283.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305283.cif