Green to blue-green-emitting cationic iridium complexes with a CF<sub>3</sub>-substituted phenyl-triazole type cyclometalating ligand: synthesis, characterization and their use for efficient light-emitting electrochemical cells.
Yu, Renyou; Song, Yongjun; Chen, Mengzhen; He, Lei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8084–8095; doi:10.1039/d1dt01320c

data_7707401
_publ_section_title
;
 Green to blue-green-emitting cationic iridium complexes with a
 CF<sub>3</sub>-substituted phenyl-triazole type cyclometalating ligand:
 synthesis, characterization and their use for efficient light-emitting
 electrochemical cells.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8084
_journal_page_last               8095
_journal_paper_doi               10.1039/d1dt01320c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H26 F6 Ir N8, F6 P'
_chemical_formula_sum            'C40 H26 F12 Ir N8 P'
_chemical_formula_weight         1069.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1625(12)
_cell_length_b                   25.390(3)
_cell_length_c                   13.6983(14)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.351
_cell_measurement_theta_min      2.204
_cell_volume                     4152.0(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44630
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.029
_diffrn_reflns_theta_min         1.604
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1184 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.6200.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         13573
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+3.7173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9522
_reflns_number_total             13573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01320c2.cif
_cod_data_source_block           mo_210330a_0m
_cod_depositor_comments          'Adding full bibliography for 7707401.cif.'
_cod_original_cell_volume        4152.0(7)
_cod_database_code               7707401
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F11-F8 \\sim F11-F12 \\sim F11-F7 \\sim F11-F10 \\sim F9-F8 \\sim F9-F12 \\sim
F9-F7 \\sim F9-F10 \\sim F8-
 F12 \\sim F8-F7 \\sim F12-F10 \\sim F7-F10
 with sigma of 0.04
 P1-F11A \\sim P1-F9A \\sim P1-F8A \\sim P1-F12A \\sim P1-F7A \\sim P1-F10A
 with sigma of 0.02
 P1-F11 \\sim P1-F9 \\sim P1-F8 \\sim P1-F12 \\sim P1-F7 \\sim P1-F10
 with sigma of 0.02
 F11A-F8A \\sim F11A-F12A \\sim F11A-F7A \\sim F11A-F10A \\sim F9A-F8A \\sim
F9A-F12A \\sim F9A-F7A ~
 F9A-F10A \\sim F8A-F12A \\sim F8A-F7A \\sim F12A-F10A \\sim F7A-F10A
 with sigma of 0.04
 Ir1-N7 \\sim Ir1-N7A
 with sigma of 0.02
 Ir1-N8 \\sim Ir1-N8A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 P1, F11, F9, F8, F12, F7, F10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.002
 P1, F11A, F9A, F8A, F12A, F7A, F10A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.002
 Ir1, N7A, N8A, C31A, C32A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C33A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ir1, N7, N8, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28, C24, C25, C27, C23, C26, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F9A)=Sof(F7A)=Sof(F8A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(N7A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(N8A)=Sof(C36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=1-FVAR(2)
 Sof(N7)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(N8)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A),
 C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A)
5.b Fitted hexagon refined as free rotating group:
 N7(C31,C32,C33,C34,C35), N8(C36,C37,C38,C39,C40), C23(C24,C25,C26,C27,C28),
 N7A(C31A,C32A,C33A,C34A,C35A), N8A(C36A,C37A,C38A,C39A,C40A)
;
_shelx_res_checksum              48608
_shelx_hkl_checksum              81140
_olex2_submission_special_instructions 'No special instructions were received'