Efficient sky-blue OLEDs with extremely low efficiency roll-off based on stable iridium complexes with a bis(diphenylphorothioyl)amide ligand.
Zhang, Lin; Yan, Zhi-Ping; Zheng, You-Xuan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9744–9750; doi:10.1039/c9dt00298g

data_7049599
_publ_section_title
;
 Efficient sky-blue OLEDs with extremely low efficiency roll-off based on
 stable iridium complexes with a bis(diphenylphorothioyl)amide ligand.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9744
_journal_page_last               9750
_journal_paper_doi               10.1039/c9dt00298g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C46 H32 F4 Ir N3 P2 S2'
_chemical_formula_sum            'C46 H32 F4 Ir N3 P2 S2'
_chemical_formula_weight         1021.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-03 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.2130(10)
_cell_angle_beta                 98.1790(10)
_cell_angle_gamma                96.3050(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5036(5)
_cell_length_b                   12.3151(7)
_cell_length_c                   16.8096(9)
_cell_measurement_reflns_used    8142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.35
_cell_volume                     2081.43(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11654
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1190 before and 0.0346 after correction. The Ratio of minimum to maximum transmission is 0.6263. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6664
_reflns_number_total             7265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00298g2.cif
_cod_data_source_block           dfppy2irstpip
_cod_depositor_comments
'Adding full bibliography for 7049599--7049600.cif.'
_cod_database_code               7049599
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.645
_shelx_estimated_absorpt_t_min   0.435
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C6(H6), C11(H11), C28(H28), C19(H19), C30(H30), C15(H15),
 C25(H25), C47(H47), C41(H41), C21(H21), C4(H4), C34(H34), C20(H20), C43(H43),
 C26(H26), C40(H40), C10(H10), C31(H31), C8(H8), C37(H37), C44(H44), C45(H45),
 C27(H27), C32(H32), C39(H39), C29(H29), C46(H46), C33(H33), C9(H9), C38(H38)
;
_shelx_res_checksum              98840
_olex2_submission_special_instructions 'No special instructions were received'