Crystallography Open Database

Information card for entry 7705153

Preview

Coordinates	7705153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H31 Cl6 F6 Ir N5 O P
Calculated formula	C36 H27 F6 Ir N5 P
SMILES	[Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2[nH]c(cc2c2[n]1cccc2)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Bis-cyclometallated Ir(III) complexes containing 2-(1<i>H</i>-pyrazol-3-yl)pyridine ligands; influence of substituents and cyclometallating ligands on response to changes in pH.
Authors of publication	Abdolla, Noreldin S. Y.; Davies, David L.; Lowe, Mark P.; Singh, Kuldip
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	34
Pages of publication	12025 - 12036
a	15.389 ± 0.003 Å
b	14.072 ± 0.002 Å
c	19.607 ± 0.003 Å
α	90°
β	94.216 ± 0.003°
γ	90°
Cell volume	4234.5 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.057
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
256105 (current)	2020-09-06	cif/ Updating files of 7705149, 7705150, 7705151, 7705152, 7705153, 7705154, 7705155, 7705156 Original log message: Adding full bibliography for 7705149--7705156.cif.	7705153.cif
255307	2020-08-14	cif/ Adding structures of 7705149, 7705150, 7705151, 7705152, 7705153, 7705154, 7705155, 7705156 via cif-deposit CGI script.	7705153.cif