Iridium(iii) phosphors with rigid fused-heterocyclic chelating architectures for efficient deep-red/near-infrared emissions in polymer light-emitting diodes
You, Caifa; Liu, Denghui; Meng, Fanyuan; Wang, Yafei; Yu, Junting; Wang, Song; Su, Shijian; Zhu, Weiguo; Journal of Materials Chemistry C 7 (2019) 10961–; doi:10.1039/C9TC03645H

data_7237948
_publ_section_title
;
 Iridium(iii) phosphors with rigid fused-heterocyclic chelating
 architectures for efficient deep-red/near-infrared emissions in polymer
 light-emitting diodes
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10961
_journal_paper_doi               10.1039/C9TC03645H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C81 H93 Ir N4 O6'
_chemical_formula_weight         1410.79
_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           SHELXL-2013
_audit_update_record
;
2019-05-06 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
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_cell_angle_gamma                76.485(3)
_cell_formula_units_Z            2
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_cell_length_b                   16.5525(8)
_cell_length_c                   17.2928(11)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      108.127
_cell_measurement_theta_min      6.138
_cell_volume                     3557.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.065
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_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       prismatic
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+1.2767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8804
_reflns_number_total             13393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03645h2.cif
_cod_data_source_block           mjr17003_0m
_cod_original_cell_volume        3557.0(4)
_cod_database_code               7237948
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.900
_shelxl_version_number           2013-4
_shelx_res_checksum              49745