Photoluminescence and electroluminescence of an iridium(iii) complex with 2′,6′-bis(trifluoromethyl)-2,4′-bipyridine and 2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenol ligands
Jing, Yi-Ming; Zheng, You-Xuan; New J. Chem. 41 (2017) 3029–; doi:10.1039/C7NJ00163K

data_7056037
_publ_section_title
;
 Photoluminescence and electroluminescence of an iridium(iii) complex with
 2&#x2032;,6&#x2032;-bis(trifluoromethyl)-2,4&#x2032;-bipyridine and
 2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenol ligands
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              3029
_journal_paper_doi               10.1039/C7NJ00163K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C38 H19 F12 Ir N6 O S'
_chemical_formula_sum            'C38 H19 F12 Ir N6 O S'
_chemical_formula_weight         1027.85
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5833(4)
_cell_length_b                   24.6297(8)
_cell_length_c                   15.5661(5)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.47
_cell_volume                     3963.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22135
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    3.517
_exptl_absorpt_correction_T_max  0.5117
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;

;
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0347P)^2^+2.1587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             6990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00163k2.cif
_cod_data_source_block           w-sr
_cod_depositor_comments          'Adding full bibliography for 7056037.cif.'
_cod_database_code               7056037
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.512
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-F1 = C12-F2 = C12-F3 = C11-F4 = C11-F5 = C11-F6 = C24-F7 = C24-F8 = C24-
 F9 = C23-F10 = C23-F11 = C23-F12
 1.28 with sigma of 0.06
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C13(H13), C7(H7), C35(H35), C36(H36), C38(H38), C16(H16),
 C9(H9), C27(H27), C19(H19), C26(H26), C30(H30), C37(H37), C14(H14), C15(H15),
 C28(H28), C29(H29), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;