Efficient yellow electroluminescence of four iridium(iii) complexes with benzo[d]thiazole derivatives as main ligands.
Niu, Zhi-Gang; Chen, Jun; Tan, Peng; Sun, Wei; Zheng, You-Xuan; Li, Gao-Nan; Zuo, Jing-Lin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8032–8040; doi:10.1039/c8dt01479e

data_7046423
_publ_section_title
;
 Efficient yellow electroluminescence of four iridium(iii) complexes with
 benzo[d]thiazole derivatives as main ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8032
_journal_page_last               8040
_journal_paper_doi               10.1039/c8dt01479e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C50 H36 Ir N3 O2 P2 S2'
_chemical_formula_sum            'C50 H36 Ir N3 O2 P2 S2'
_chemical_formula_weight         1029.08
_chemical_properties_physical    Oxygen-sensitive
_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             2018-03-07
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_audit_update_record
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2018-05-11 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.977(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.2664(3)
_cell_length_b                   17.6254(4)
_cell_length_c                   55.0222(17)
_cell_measurement_reflns_used    10898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3160
_cell_measurement_theta_min      2.8480
_cell_volume                     12834.6(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details
;
  1 omega   59.00   84.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5341  178.0000  120.0000 50

  2 omega  -70.00   94.00   0.5000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5341    0.0000    0.0000 328
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0155470000
_diffrn_orient_matrix_UB_12      -0.0215758000
_diffrn_orient_matrix_UB_13      -0.0104799000
_diffrn_orient_matrix_UB_21      -0.0319325000
_diffrn_orient_matrix_UB_22      -0.0220371000
_diffrn_orient_matrix_UB_23      0.0070425000
_diffrn_orient_matrix_UB_31      -0.0401322000
_diffrn_orient_matrix_UB_32      0.0258616000
_diffrn_orient_matrix_UB_33      -0.0027411000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            30903
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_min         2.276
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.728
_refine_diff_density_min         -7.263
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         15069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0063P)^2^+62.6668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12264
_reflns_number_total             15069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01479e2.cif
_cod_data_source_block           (bt)2Ir(tpip)
_cod_depositor_comments
'Adding full bibliography for 7046423--7046425.cif.'
_cod_database_code               7046423
_chemical_oxdiff_formula         'H N S P O Ir C'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C55(H55), C54(H54), C65(H65), C44(H44), C75(H75), C67(H67),
 C25(H25), C42(H42), C59(H59), C60(H60), C17(H17), C18(H18), C62(H62), C53(H53),
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 C61(H61), C69(H69), C66(H66), C71(H71), C68(H68), C22(H22), C16(H16), C3(H3),
 C15(H15), C24(H24), C46(H46), C73(H73), C40(H40), C23(H23), C50(H50), C9(H9),
 C72(H72), C34(H34), C38(H38), C32(H32), C48(H48), C37(H37), C10(H10), C41(H41),
  C49(H49), C31(H31), C29(H29), C36(H36), C47(H47), C30(H30)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2017-09-07
_olex2_submission_special_instructions 'No special instructions were received'