Sulfur atom containing ligands induced rapid room temperature synthesis of red iridium(iii) complexes with Ir–S–P–S structures for OLEDs
Su, Ning; Yang, Hui-Qing; Zheng, You-Xuan; Chen, Zhao-Xu; New Journal of Chemistry 43 (2019) 8722–; doi:10.1039/C9NJ01599J

data_7058366
_publ_section_title
;
 Sulfur atom containing ligands induced rapid room temperature synthesis
 of red iridium(iii) complexes with Ir--S--P--S structures for OLEDs
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8722
_journal_paper_doi               10.1039/C9NJ01599J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C100 H62 F12 Ir2 N8 O P2 S4'
_chemical_formula_weight         2194.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-09-14 deposited with the CCDC.    2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.7841(9)
_cell_length_b                   20.5732(8)
_cell_length_c                   8.1565(3)
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.48
_cell_volume                     4158.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28080
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    3.421
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.043
_refine_diff_density_min         -2.886
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.131(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+7.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                6342
_reflns_number_total             7035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01599j2.cif
_cod_data_source_block           ZYX_SN_NIPSS_0m_a
_cod_depositor_comments
'Adding full bibliography for 7058365--7058366.cif.'
_cod_database_code               7058366
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.594
_shelx_res_checksum              40514