High stability and luminance efficiency thieno[2,3-<i>d</i>]pyridazine-based iridium complexes and their applications in high-performance yellow OLEDs.
Mei, Qunying; Sheng, Ren; Cheng, Wei; Zhang, Jie; Wang, Ping; Mei, Qunbo; Chen, Ping; Tong, Bihai; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13797–13804; doi:10.1039/d0dt02886j

data_7705443
_publ_section_title
;
 High stability and luminance efficiency
 thieno[2,3-<i>d</i>]pyridazine-based iridium complexes and their
 applications in high-performance yellow OLEDs.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13797
_journal_page_last               13804
_journal_paper_doi               10.1039/d0dt02886j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C46 H22 F12 Ir N5 O2 S2, 2.5(C H2 Cl2), 0.5(O)'
_chemical_formula_sum            'C48.5 H27 Cl5 F12 Ir N5 O2.5 S2'
_chemical_formula_weight         1381.32
_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             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-25 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.291(3)
_cell_angle_beta                 103.753(3)
_cell_angle_gamma                103.358(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0584(13)
_cell_length_b                   14.2394(14)
_cell_length_c                   14.9471(15)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      54.361
_cell_measurement_theta_min      3.140
_cell_volume                     2594.6(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.590
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1195 before and 0.0799 after correction. The Ratio of minimum to maximum transmission is 0.5670. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0478P)^2^+5.8779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9457
_reflns_number_total             9605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02886j2.cif
_cod_data_source_block           20190111zh_anhui_gd32_0m
_cod_depositor_comments          'Adding full bibliography for 7705443.cif.'
_cod_original_cell_volume        2594.6(4)
_cod_original_formula_sum        'C48.50 H27 Cl5 F12 Ir N5 O2.50 S2'
_cod_database_code               7705443
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl5-C49 = C49-Cl6
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3A) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C10A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C48, Cl3, Cl4, Cl4A, Cl3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, Cl1, Cl2, Cl2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, C49, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, C18, F1A, F3A, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H48C)=Sof(H48D)=Sof(Cl4A)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(H48A)=Sof(H48B)=FVAR(1)
 Sof(H47C)=Sof(H47D)=Sof(Cl2A)=1-FVAR(2)
 Sof(Cl2)=Sof(H47A)=Sof(H47B)=FVAR(2)
 Sof(H9B)=Sof(S1A)=Sof(C10A)=Sof(H10A)=1-FVAR(3)
 Sof(S1)=Sof(H9A)=Sof(C10)=Sof(H10)=FVAR(3)
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(S2A)=1-FVAR(4)
 Sof(S2)=Sof(H30)=Sof(C31)=Sof(H31)=FVAR(4)
 Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Fixed Sof: Cl5(0.5) Cl6(0.5) O3(0.5) C49(0.5) H49A(0.5) H49B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C47(H47C,H47D), C48(H48A,H48B), C48(H48C,H48D), C49(H49A,H49B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9A), C9(H9B), C10(H10), C15(H15),
 C16(H16), C19(H19), C21(H21), C24(H24), C25(H25), C26(H26), C30(H30),
 C30(H30A), C31(H31), C35(H35), C36(H36), C39(H39), C41(H41), C44(H44),
 C45(H45), C46(H46), C10A(H10A), C31A(H31A)
;
_shelx_res_checksum              33474
_olex2_submission_special_instructions 'No special instructions were received'