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_2243348
_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          '[Ir (C31 H38 N O)3], C5 H12'
_chemical_formula_moiety         'C93 H114 Ir N3 O3, C5 H12'
_chemical_formula_sum            'C98 H126 Ir N3 O3'
_chemical_formula_weight         1586.21
_chemical_name_systematic
'Tris[9,9-dihexyl-2-(5-methoxypyridin-2-yl-\k<i>N</i>)-9<i>H</i>-fluoren-3-yl-\k<i>C</i>^3^]iridium pentane monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                91.9252(12)
_cell_angle_beta                 97.8137(12)
_cell_angle_gamma                117.3489(11)
_cell_formula_units_Z            2
_cell_length_a                   16.4880(5)
_cell_length_b                   17.0003(5)
_cell_length_c                   17.0288(5)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.37
_cell_volume                     4175.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_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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_computing_structure_refinement
;
ShelXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.855
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     1114
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                13949
_reflns_number_total             19128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7885sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4175.2(3)
_cod_database_code               2243348
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              89829
_shelx_res_checksum              87001
_cod_database_fobs_code 2243348