Four-membered red iridium(iii) complexes with Ir-S-P-S structures: rapid room-temperature synthesis and application in OLEDs.
Su, Ning; Zheng, You-Xuan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7583–7588; doi:10.1039/c9dt01270b

data_7049799
_publ_section_title
;
 Four-membered red iridium(iii) complexes with Ir-S-P-S structures: rapid
 room-temperature synthesis and application in OLEDs.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7583
_journal_page_last               7588
_journal_paper_doi               10.1039/c9dt01270b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C44 H30 F6 Ir N4 O2 P S2'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-04-22 downloaded from the CCDC.
;
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_cell_angle_beta                 93.404(2)
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_cell_length_c                   20.2737(18)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.19
_cell_volume                     3944.5(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_number            23111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.189
_exptl_absorpt_coefficient_mu    3.605
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.277
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     44
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+26.0601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5830
_reflns_number_total             6944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01270b2.cif
_cod_data_source_block           20180719ZYX_SN_DMEPSS_0m_a
_cod_depositor_comments          'Adding full bibliography for 7049799.cif.'
_cod_original_cell_volume        3944.4(6)
_cod_database_code               7049799
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.504
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_shelx_res_checksum              24949