Cyclometalated Ir(iii) complexes containing quinoline-benzimidazole-based N^N ancillary ligands: structural and luminescence modulation by varying the substituent groups or the protonation/deprotonation state of imidazole units.
Gong, Dan-Ping; Gao, Tai-Bao; Cao, Deng-Ke; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 46 (2016) 275–286; doi:10.1039/c6dt04091h

data_7041271
_publ_section_title
;
 Cyclometalated Ir(iii) complexes containing quinoline-benzimidazole-based
 N^N ancillary ligands: structural and luminescence modulation by varying
 the substituent groups or the protonation/deprotonation state of
 imidazole units.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              275
_journal_page_last               286
_journal_paper_doi               10.1039/c6dt04091h
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C46 H39 F10 Ir N5 P'
_chemical_formula_sum            'C46 H39 F10 Ir N5 P'
_chemical_formula_weight         1074.99
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-07-20 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                86.703(12)
_cell_angle_beta                 75.961(11)
_cell_angle_gamma                79.617(10)
_cell_formula_units_Z            2
_cell_length_a                   8.966(6)
_cell_length_b                   15.704(10)
_cell_length_c                   16.479(11)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.51
_cell_volume                     2214(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.2108
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10708
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    3.132
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     783
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0892
_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^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3836
_reflns_number_total             7636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04091h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7041269--7041272.cif.'
_cod_database_code               7041271
_shelxl_version_number           2014/6
_shelx_res_checksum              322