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_7046424
_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 H29 F4 Ir N3 O2 P2 S2'
_chemical_formula_sum            'C50 H29 F4 Ir N3 O2 P2 S2'
_chemical_formula_weight         1098.02
_chemical_properties_physical    Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-04
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Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
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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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6332(3)
_cell_length_b                   16.9857(6)
_cell_length_c                   23.8858(8)
_cell_measurement_reflns_used    6392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7590
_cell_measurement_theta_min      2.4290
_cell_volume                     4719.8(3)
_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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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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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_details
;
  1 omega  -69.00  -36.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4559  178.0000 -150.0000 33

  2 omega  -15.00   37.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4559   38.0000 -150.0000 52

  3 omega  -82.00  -10.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0184  -19.0000 -150.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0340432000
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_diffrn_orient_matrix_UB_22      0.0241779000
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_diffrn_orient_matrix_UB_33      -0.0012600000
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17779
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.287
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89657
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_exptl_absorpt_process_details
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
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_exptl_crystal_size_mid          0.12
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_refine_diff_density_max         0.858
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 2677 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0582
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0149P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
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_reflns_number_gt                7668
_reflns_number_total             9537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01479e2.cif
_cod_data_source_block           (dfbt)2Ir(tpip)_sq
_cod_depositor_comments
'Adding full bibliography for 7046423--7046425.cif.'
_cod_database_code               7046424
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 S1 N1 F1 Ir1 O1 P1'
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.693
_reflns_odcompleteness_completeness 99.85
_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:
 C18(H18), C31(H31), C43(H43), C16(H16), C38(H38), C35(H35), C50(H50),
 C47(H47), C46(H46), C40(H40), C29(H29), C23(H23), C32(H32), C44(H44), C41(H41),
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;
_shelx_res_checksum              64202
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