Phosphorescent mono- and diiridium(III) complexes cyclometalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants
M'hamedi, Ahmed; Batsanov, Andrei S.; Acta Crystallographica Section E 76 (2020) 392–399; doi:10.1107/S2056989020001784

data_2243349
_publ_section_title
;
 Phosphorescent mono- and diiridium(III) complexes cyclometalated by
 fluorenyl- or phenyl-pyridino ligands with bulky substituents, as
 prospective OLED dopants
;
_journal_coeditor_code           HB7885
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              392
_journal_page_last               399
_journal_paper_doi               10.1107/S2056989020001784
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ir2 (C30 H35 F N)4 Cl2], 0.3C5 H12'
_chemical_formula_moiety         'C120 H140 Cl2 F4 Ir2 N4, 0.3(C5 H12)'
_chemical_formula_sum            'C121.5 H143.6 Cl2 F4 Ir2 N4'
_chemical_formula_weight         2191.30
_chemical_name_systematic
'Di-\m~2~-chlorido-bis{bis[2-(5-fluoropyridin-2-yl)-9,9-dihexyl-9<i>H</i>-fluoren-3-yl]iridium} pentane 0.3-solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_c                   25.3966(15)
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;
SMART (Bruker, 2001)
;
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SMART (Bruker, 2001)
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SAINT  (Bruker, 2001)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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ShelXL2018 (Sheldrick, 2015b)
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ShelXS (Sheldrick, 2008)
;
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_diffrn_detector                 'CCD area detector'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_reflns_av_R_equivalents  0.0648
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_diffrn_reflns_limit_l_min       -30
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
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_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.763
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                12096
_reflns_number_total             18623
_reflns_threshold_expression     'I > 2\s(I)'
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