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_2243350
_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 (C31 H38 N O)4 (N C O)2], C5 H12'
_chemical_formula_moiety         'C126 H152 Ir2 N6 O6, C5 H12'
_chemical_formula_sum            'C131 H164 Ir2 N6 O6'
_chemical_formula_weight         2303.07
_chemical_name_systematic
'Di-\m~2~-cyanato-bis{bis[9,9-dihexyl-2-(5-methoxypyridin-2-yl)-9<i>H</i>-fluoren-1-yl]iridium} pentane monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
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_cell_length_b                   21.615(3)
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_cell_measurement_theta_max      25.03
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;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
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SAINT (Bruker, 2016)
;
_computing_molecular_graphics
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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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;
SHELXT2018 (Sheldrick, 2015a)
;
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_diffrn_detector                 'CCD area detector'
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_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.1429
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_diffrn_reflns_number            95765
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_diffrn_reflns_theta_min         1.218
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
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_exptl_crystal_description       plate
_exptl_crystal_F_000             9552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
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_refine_diff_density_min         -2.196
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     2600
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_refine_ls_R_factor_gt           0.0771
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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^)+(0.0640P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                19348
_reflns_number_total             40676
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           III
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_cod_database_code               2243350
_shelx_estimated_absorpt_t_min   0.648
_shelx_estimated_absorpt_t_max   0.977
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