Rapid room temperature synthesis of red iridium(iii) complexes with Ir‒S‒P‒S structures for efficient OLEDs
Su, Ning; Yang, Hui-Qing; Shen, Cheng-Zhen; Yan, Zhi-Ping; Chen, Zhao-Xu; Zheng, You-Xuan; Journal of Materials Chemistry C 7 (2019) 6972–; doi:10.1039/C9TC01564G

data_7237816
_publ_section_title
;
 Rapid room temperature synthesis of red iridium(iii) complexes with
 Ir--S--P--S structures for efficient OLEDs
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6972
_journal_paper_doi               10.1039/C9TC01564G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C50 H30 F6 Ir N4 O2 P S2'
_chemical_formula_weight         1120.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-28 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.612(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.161(3)
_cell_length_b                   8.4097(10)
_cell_length_c                   26.306(3)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.99
_cell_measurement_theta_min      4.97
_cell_volume                     4381.7(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            7883
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.496
_diffrn_reflns_theta_max         53.496
_diffrn_reflns_theta_min         2.888
_exptl_absorpt_coefficient_mu    5.131
_exptl_absorpt_correction_T_max  0.751209
_exptl_absorpt_correction_T_min  0.482674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         7883
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1128P)^2^+5.3213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5646
_reflns_number_total             7883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01564g2.cif
_cod_data_source_block           ZYX_SN_ONI_0m_4_a
_cod_original_cell_volume        4381.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237816
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.398
_shelx_estimated_absorpt_t_max   0.534
_shelx_res_checksum              4652
_shelx_hkl_checksum              89308