An intermolecular C–C coupling reaction of iridium complexes
Kutlescha, Kathrin; Irrgang, Torsten; Kempe, Rhett; New Journal of Chemistry 34 (2010) 1954–; doi:10.1039/c0nj00158a

data_7053554
_publ_section_title
;
 An intermolecular C--C coupling reaction of iridium complexes
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1954
_journal_paper_doi               10.1039/c0nj00158a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C28 H30 Ir N5'
_chemical_formula_weight         628.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.206(7)
_cell_angle_beta                 80.191(6)
_cell_angle_gamma                89.069(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9017(4)
_cell_length_b                   8.9335(6)
_cell_length_c                   16.8930(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_volume                     1174.39(12)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14137
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    5.712
_exptl_absorpt_correction_T_max  0.7633
_exptl_absorpt_correction_T_min  0.2201
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.736
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                3734
_reflns_number_total             4194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00158a.txt
_cod_data_source_block           ti92
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7053554
_cell_measurement_2theta_min     3.30
_cell_measurement_2theta_max     52.10