Luminescent biscyclometalated arylpyridine iridium(III) complexes with 4,4'-bi-1,2,3-triazolyl ancillary ligands.
Welby, Christine E.; Gilmartin, Luke; Marriott, Ryan R.; Zahid, Adam; Rice, Craig R.; Gibson, Elizabeth A.; Elliott, Paul I. P.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13527–13536; doi:10.1039/c3dt51284c

data_7023402
_publ_section_title
;
 Luminescent biscyclometalated arylpyridine iridium(III) complexes with
 4,4'-bi-1,2,3-triazolyl ancillary ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13527
_journal_page_last               13536
_journal_paper_doi               10.1039/c3dt51284c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C40 H28 F10 Ir N8 P'
_chemical_formula_weight         1033.87
_chemical_name_common            MeCN_Et2O
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.7140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7186(6)
_cell_length_b                   26.4926(9)
_cell_length_c                   9.3340(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      35.3363
_cell_measurement_theta_min      2.5883
_cell_volume                     3891.9(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36360
_diffrn_reflns_theta_full        35.63
_diffrn_reflns_theta_max         35.63
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.124
_refine_diff_density_min         -0.987
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         8969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.9130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                8008
_reflns_number_total             8969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51284c.txt
_cod_data_source_block           I
_cod_database_code               7023402