Synthesis of facial cyclometalated iridium(iii) complexes triggered by tripodal ligands.
Moriuchi, Toshiyuki; Mao, Lisheng; Wu, Hsyueh-Liang; Ohmura, Satoshi D.; Watanabe, Masami; Hirao, Toshikazu; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9519–9525; doi:10.1039/c2dt12309f

data_7019661
_publ_section_title
;
 Synthesis of facial cyclometalated iridium(iii) complexes triggered by
 tripodal ligands.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9519
_journal_page_last               9525
_journal_paper_doi               10.1039/c2dt12309f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C42.50 H37 Cl Ir N3 O3'
_chemical_formula_sum            'C42.5 H37 Cl Ir N3 O3'
_chemical_formula_weight         865.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.2250(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.7268(4)
_cell_length_b                   13.2938(5)
_cell_length_c                   31.8075(8)
_cell_measurement_reflns_used    37799
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.99
_cell_volume                     6885.2(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            65945
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.013
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3448.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.920
_refine_diff_density_min         -3.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     712
_refine_ls_number_reflns         15701
_refine_ls_number_restraints     408
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^+77.7679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                10781
_reflns_number_total             15701
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt12309f.txt
_cod_data_source_block           110728IrCy(OCPyPh)3
_cod_original_formula_sum        'C42.50 H37 Cl Ir N3 O3'
_cod_database_code               7019661