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_4076012
_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 N Rh'
_chemical_formula_sum            'C22 H26 N Rh'
_chemical_formula_weight         407.35
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.36(4)
_cell_angle_beta                 78.19(5)
_cell_angle_gamma                72.32(5)
_cell_formula_units_Z            2
_cell_length_a                   7.310(5)
_cell_length_b                   11.092(6)
_cell_length_c                   12.134(7)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      7.6
_cell_volume                     913.4(10)
_computing_cell_refinement       'DIF4     Stoe'
_computing_data_collection       'DIF4     Stoe'
_computing_data_reduction        'REDU4    Stoe'
_computing_molecular_graphics    'ORTEP     (C.K.Johnson, 1965)'
_computing_publication_material  'SHELXL97  (G.Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens-Stoe AED2'
_diffrn_measurement_method       omega-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3226
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        20
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'EMPIR  (Stoe)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2586
_reflns_number_total             3226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050438dsi20050601_105628.cif
_cod_data_source_block           gko44
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076012