Crystallography Open Database

Information card for entry 7113398

Preview

Coordinates	7113398.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 8
Formula	C60 H62 Cl4 Ir2 N6 P2
Calculated formula	C60 H62 Cl4 Ir2 N6 P2
SMILES	[Ir]1234(n5nc(cc5c5[n]1cccc5)C[P]([Ir]1567([P](Cc8n1nc(c8)c1ncccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]5CC[CH]6=[CH]7CC1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.ClCCl.ClCCl
Title of publication	Selective synthesis of isomeric heterodinuclear complexes with switched metal arrangements via proton-induced reversible metal migration.
Authors of publication	Dubs, Christian; Inagaki, Akiko; Akita, Munetaka
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	23
Pages of publication	2760 - 2761
a	11.13 ± 0.018 Å
b	14.56 ± 0.02 Å
c	18.75 ± 0.02 Å
α	78.51 ± 0.06°
β	85.37 ± 0.06°
γ	71.38 ± 0.06°
Cell volume	2821 ± 7 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 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	0.2282
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.2076
Goodness-of-fit parameter for all reflections included in the refinement	0.694
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181910 (current)	2016-04-06	cif/7 Fixing Z values and formulae	7113398.cif
180247	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113398.cif
114624	2014-05-28	cif/ Adding structures of 7113395, 7113396, 7113397, 7113398 via cif-deposit CGI script.	7113398.cif