Crystallography Open Database

Information card for entry 4082171

Preview

Coordinates	4082171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 B2 Cl20 F8 Ir2 N2 P2
Calculated formula	C54 H66 B2 Cl20 F8 Ir2 N2 P2
SMILES	C(C[P@]1(Cc2[n]([Ir]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)Cl)cccc2)c1ccccc1)CC[P@@]1(Cc2cccc[n]2[Ir]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)Cl)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Configurational Isomerization of Dinuclear Iridium and Rhodium Complexes with a Series of NPPN Ligands, 2-PyCH2(Ph)P(CH2)nP(Ph)CH2-2-Py (Py = Pyridyl,n= 2‒4)
Authors of publication	Nakajima, Takayuki; Fukushima, Yuki; Tsuji, Minori; Hamada, Naoko; Kure, Bunsho; Tanase, Tomoaki
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7470
a	10.88 ± 0.008 Å
b	11.869 ± 0.008 Å
c	16.319 ± 0.01 Å
α	84.006 ± 0.007°
β	81.107 ± 0.007°
γ	69.797 ± 0.006°
Cell volume	1951 ± 2 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178710 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21.	4082171.cif
92208	2014-01-12	cif/ Adding structures of 4082164, 4082165, 4082166, 4082167, 4082168, 4082169, 4082170, 4082171, 4082172, 4082173 via cif-deposit CGI script.	4082171.cif