Phosphorescent [3 + 2 + 1] coordinated Ir(iii) cyano complexes for achieving efficient phosphors and their application in OLED devices
Wu, Yuan; Yang, Chen; Liu, Jie; Zhang, Meng; Liu, Weiqiang; Li, Wansi; Wu, Chengcheng; Cheng, Gang; Yang, Qingdan; Wei, Guodan; Che, Chi-Ming; Chemical Science  (2021) –; doi:10.1039/D1SC01426A

data_1564023
_publ_section_title
;
 Phosphorescent [3 + 2 + 1] coordinated Ir(iii) cyano complexes for
 achieving efficient phosphors and their application in OLED devices
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01426A
_journal_year                    2021
_chemical_formula_moiety         'C29 H31 Br Ir N5 S, C2 H6 O S'
_chemical_formula_sum            'C31 H37 Br Ir N5 O S2'
_chemical_formula_weight         831.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-21
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                64.91
_cell_angle_beta                 89.28
_cell_angle_gamma                86.97
_cell_formula_units_Z            2
_cell_length_a                   8.437
_cell_length_b                   13.500
_cell_length_c                   15.212
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.250
_cell_measurement_theta_min      2.656
_cell_volume                     1566.866
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27001
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.710
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.702
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_recrystallization_method DMSO
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.564
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0321P)^2^+13.9022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5161
_reflns_number_total             6427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01426a2.cif
_cod_data_source_block           thpy-Br
_cod_original_cell_volume        1566.9
_cod_database_code               1564023
_shelx_shelxl_version_number     2018/3
_publ_section_exptl
;
Any special experimental details
;
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.658
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(S1)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C18(H18A,H18B), C14(H14A,H14B), C13(H13A,
 H13B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C28(H28), C2(H2), C8(H8), C12(H12), C3(H3), C26(H26), C29(H29),
 C23(H23), C22(H22), C6(H6), C27(H27), C7(H7)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C16(H16A,H16B,
 H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'