Crystallography Open Database

Information card for entry 4516187

Preview

Coordinates	4516187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H56 Cl2 Cu2 Ir2 N12 O4
Calculated formula	C80 H56 Cl2 Cu2 Ir2 N12 O4
SMILES	c12ccccc1c1cccc[n]1[Ir]132([n]2ccccc2c2c3cccc2)[n]2c(C3N1c1ccccc1N1C(=O)c4[n]([Cu]51([O]=3)[Cl][Cu]13(N(c6c(N7C(=[O]3)c3[n](cccc3)[Ir]387(c7ccccc7c7cccc[n]37)[n]3c(c7c8cccc7)cccc3)cccc6)C(=O)c3[n]1cccc3)[Cl]5)cccc4)cccc2
Title of publication	Cyclometalated Ir(III) Complex as a Metalloligand and a Selective Cu(II) Sensor: Synthesis and Structural Characterization of a Heterometallic Tetranuclear Ir(III)/Cu(II) Complex.
Authors of publication	Chandrasekhar, Vadapalli; Mahanti, Bani; Pandey, Mrituanjay D.; Narayanan, R. Suriya
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	2786 - 2792
a	12.147 ± 0.002 Å
b	12.958 ± 0.002 Å
c	14.044 ± 0.003 Å
α	75.832 ± 0.003°
β	67.388 ± 0.003°
γ	74.135 ± 0.003°
Cell volume	1938.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
226173 (current)	2019-11-10	cif/ Adding structures of 4516186, 4516187 via cif-deposit CGI script.	4516187.cif