Efficient orange-red electroluminescence of iridium complexes with 1-(2,6-bis(trifluoromethyl)pyridin-4-yl)isoquinoline and 4-(2,6-bis(trifluoromethyl)pyridin-4-yl)quinazoline ligands
Han, Hua-Bo; Cui, Rongzhen; Lu, Guang-Zhao; Wu, Zheng-Guang; Zheng, Youxuan; Zhou, Liang; Zhang, Hongjie; Dalton Trans.  (2017) –; doi:10.1039/C7DT03310A

data_7044388
_publ_section_title
;
 Efficient orange-red electroluminescence of iridium complexes with
 1-(2,6-bis(trifluoromethyl)pyridin-4-yl)isoquinoline and
 4-(2,6-bis(trifluoromethyl)pyridin-4-yl)quinazoline ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03310A
_journal_year                    2017
_chemical_formula_moiety         'C37 H21 F12 Ir N4 O2'
_chemical_formula_sum            'C37.04 H21 F11.98 Ir N4 O2'
_chemical_formula_weight         973.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-25 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                83.5900(10)
_cell_angle_beta                 79.7270(10)
_cell_angle_gamma                71.7680(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0271(7)
_cell_length_b                   11.3724(8)
_cell_length_c                   15.8214(10)
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.824
_cell_measurement_theta_min      2.233
_cell_volume                     1850.9(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13306
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         1.889
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0737 before and 0.0336 after correction. The Ratio of minimum to maximum transmission is 0.8056. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0701P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7438
_reflns_number_total             9053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03310a2.cif
_cod_data_source_block           hhb
_cod_database_code               7044388
_shelx_shelxl_version_number     2016/6
_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
 F01K-N00F
 2.8 with sigma of 0.005
3. Rigid bond restraints
 F01H, C01J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F005) \\sim Ueq, Uanis(F007) \\sim Ueq, Uanis(F008) \\sim Ueq,
Uanis(F009) \\sim Ueq, Uanis(F00D) \\sim Ueq, Uanis(F00J) \\sim Ueq,
Uanis(F00W) \\sim Ueq, Uanis(F010) \\sim Ueq, Uanis(F018) \\sim Ueq,
Uanis(F01D) \\sim Ueq, Uanis(F01H) \\sim Ueq, Uanis(F01K) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00X(H00X), C00Y(H00Y), C011(H011), C014(H014), C016(H016), C017(H017),
 C01B(H01D), C01E(H01E), C01F(H01F)
5.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C01G(H01G,H01H,H01I)
;
_olex2_submission_special_instructions 'No special instructions were received'