Catalytic C−H Activation of Hydrocarbons by Rhodium(I) and Iridium(I) Complexes with Hemilabile Quinolyl-Cp Ligands†
Kohl, Gerald; Rudolph, Ralph; Pritzkow, Hans; Enders, Markus; Organometallics 24 (2005) 4774–; doi:10.1021/om050438d

data_4076014
_publ_section_title
;
 Catalytic C&#x2212;H Activation of Hydrocarbons by Rhodium(I) and
 Iridium(I) Complexes with Hemilabile Quinolyl-Cp Ligands&#x2020;
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4774
_journal_paper_doi               10.1021/om050438d
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C22 H26 Ir N'
_chemical_formula_sum            'C22 H26 Ir N'
_chemical_formula_weight         496.64
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.382(1)
_cell_angle_beta                 78.660(1)
_cell_angle_gamma                72.1520(1)
_cell_formula_units_Z            2
_cell_length_a                   7.2888(1)
_cell_length_b                   11.0309(2)
_cell_length_c                   12.0453(2)
_cell_measurement_temperature    173(2)
_cell_volume                     899.69(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w-scans
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11993
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    7.422
_exptl_absorpt_correction_T_max  0.5240
_exptl_absorpt_correction_T_min  0.1160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.337
_refine_diff_density_min         -3.856
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.0010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+1.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                4294
_reflns_number_total             4392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050438dsi20050601_105628.cif
_cod_data_source_block           gko12
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076014