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_7049600
_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         'C44 H30 F4 Ir N5 P2 S2'
_chemical_formula_sum            'C44 H30 F4 Ir N5 O0 P2 S2'
_chemical_formula_weight         1022.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-04 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.012(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   44.788(3)
_cell_length_b                   15.7609(12)
_cell_length_c                   26.088(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.28
_cell_volume                     17943(2)
_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 0.999
_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  0.0527
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         1.374
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4099
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.5498.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             8064
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         20638
_refine_ls_number_restraints     1861
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14130
_reflns_number_total             20638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00298g2.cif
_cod_data_source_block           (dfppm)2irstpip
_cod_depositor_comments
'Adding full bibliography for 7049599--7049600.cif.'
_cod_database_code               7049600
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 P1, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C74 \\sim C73 \\sim C40 \\sim C86 \\sim C63 \\sim C83 \\sim C8 \\sim C82 \\sim
C76 \\sim C31 \\sim C29 \\sim C20 \\sim C59 \\sim C69 \\sim C78 \\sim C46 \\sim
C64 \\sim C67 \\sim C47 \\sim C30 \\sim C75 \\sim C81 \\sim C14 \\sim C65 \\sim
C21 \\sim C62 \\sim C13 \\sim C80 \\sim C18 \\sim C68 \\sim C15 \\sim C3 \\sim
C45 \\sim C17 \\sim C66 \\sim C39 \\sim C32 \\sim C27 \\sim C84 \\sim C72 \\sim
C57 \\sim C71 \\sim C85 \\sim C89 \\sim C35 \\sim C24 \\sim C70 \\sim C16 \\sim
C19 \\sim C60 \\sim C61 \\sim C25 \\sim C33 \\sim C28 \\sim C34 \\sim C77 \\sim
C36 \\sim C9 \\sim C88 \\sim C52 \\sim C4 \\sim C2 \\sim C22 \\sim C37 \\sim C7
\\sim C42 \\sim C41 \\sim C38 \\sim C23 \\sim C12 \\sim C87 \\sim C56 \\sim C44
\\sim C26 \\sim C43 \\sim C11 \\sim C10 \\sim C5 \\sim C51 \\sim C53 \\sim C1
\\sim C6 \\sim C50 \\sim C58 \\sim C48 \\sim C55 \\sim C49 \\sim C54: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C76(H76), C59(H59), C69(H69), C75(H75), C81(H81), C14(H14), C21(H21),
 C13(H13), C68(H68), C15(H15), C45(H45), C17(H17), C66(H66), C39(H39), C32(H32),
  C71(H71), C85(H85), C89(H89), C35(H35), C24(H24), C16(H16), C19(H19),
 C60(H60), C61(H61), C33(H33), C28(H28), C34(H34), C77(H77), C36(H36), C9(H9),
 C88(H88), C52(H52), C4(H4), C2(H2), C22(H22), C37(H37), C7(H7), C42(H42),
 C41(H41), C38(H38), C23(H23), C12(H12), C87(H87), C56(H56), C44(H44), C26(H26),
  C43(H43), C11(H11), C10(H10), C5(H5), C51(H51), C53(H53), C1(H1), C6(H6),
 C50(H50), C58(H58), C48(H48), C55(H55), C49(H49), C54(H54)
;
_shelx_res_checksum              77100
_shelx_fab_checksum              63790
_olex2_submission_special_instructions 'No special instructions were received'