An oxygen-bridged triarylamine polycyclic unit based tris-cyclometalated heteroleptic iridium(iii) complex: correlation between the structure and photophysical properties.
Li, Qiuxia; Zhang, Xinghua; Cao, Yibo; Shi, Chao; Tao, Peng; Zhao, Qiang; Yuan, Aihua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4596–4601; doi:10.1039/c9dt00344d

data_7049159
_publ_section_title
;
 An oxygen-bridged triarylamine polycyclic unit based tris-cyclometalated
 heteroleptic iridium(iii) complex: correlation between the structure and
 photophysical properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4596
_journal_page_last               4601
_journal_paper_doi               10.1039/c9dt00344d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '4(C45 H29 Ir N4 O2), H4 O2'
_chemical_formula_sum            'C180 H120 Ir4 N16 O10'
_chemical_formula_weight         3435.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-30 deposited with the CCDC.    2019-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   20.135(3)
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_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.52
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_cell_volume                     6978.7(19)
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_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.960
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_diffrn_reflns_theta_max         24.998
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_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
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_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4553
_reflns_number_total             5890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00344d2.cif
_cod_data_source_block           Ir-NO
_cod_depositor_comments
'Adding full bibliography for 7049159--7049160.cif.'
_cod_original_cell_volume        6979(2)
_cod_database_code               7049159
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