Towards high performance solution-processed orange organic light-emitting devices: precisely-adjusting properties of Ir(iii) complexes by reasonably engineering the asymmetric configuration with second functionalized cyclometalating ligands
Sun, Yuanhui; Yang, Xiaolong; Liu, Boao; Dang, Jingshuang; Li, Yan; Zhou, Guijiang; Wu, Zhaoxin; Wong, Wai-Yeung; Journal of Materials Chemistry C 7 (2019) 8836–; doi:10.1039/C9TC02406A

data_7237864
_publ_section_title
;
 Towards high performance solution-processed orange organic light-emitting
 devices: precisely-adjusting properties of Ir(iii) complexes by
 reasonably engineering the asymmetric configuration with second
 functionalized cyclometalating ligands
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8836
_journal_paper_doi               10.1039/C9TC02406A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C39 H27 Ir N2 O10 S4, 2(C H Cl3)'
_chemical_formula_sum            'C41 H29 Cl6 Ir N2 O10 S4'
_chemical_formula_weight         1242.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-30 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.210(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.218(5)
_cell_length_b                   21.349(7)
_cell_length_c                   15.308(5)
_cell_measurement_reflns_used    13851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4811
_cell_measurement_theta_min      1.3381
_cell_volume                     4619(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36190
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.441
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10566
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0868
_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^)+(0.0114P)^2^+43.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9139
_reflns_number_total             10566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02406a2.cif
_cod_data_source_block           mx6205
_cod_database_code               7237864
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.299
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4A-C41A = Cl5A-C41A = Cl6A-C41A = Cl6-C41 = Cl5-C41 = Cl4-C41
 1.76 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl5A \\sim Cl5 \\sim C41 \\sim Cl4 \\sim Cl6 \\sim C41A \\sim Cl6A \\sim Cl4A:
within 1.9A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl5) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl6)
\\sim Ueq, Uanis(Cl5A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(Cl6A) \\sim Ueq,
Uanis(Cl4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C41A)=Sof(H41A)=Sof(Cl6A)=Sof(Cl5A)=Sof(Cl4A)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl4)=Sof(Cl6)=Sof(C41)=Sof(H41)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C40(H40), C41(H41), C41A(H41A)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C36(H36)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              23583
_olex2_submission_special_instructions 'No special instructions were received'