Reactivity and Regioselectivity of Insertion of Unsaturated Molecules into M−C (M = Ir, Rh) Bonds of Cyclometalated Complexes
Li, Ling; Jiao, Yunzhe; Brennessel, William W.; Jones, William D.; Organometallics 29 (2010) 4593–; doi:10.1021/om100796q

data_4067051
_publ_section_title
;
 Reactivity and Regioselectivity of Insertion of Unsaturated Molecules
 into M&#x2212;C (M = Ir, Rh) Bonds of Cyclometalated Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4593
_journal_paper_doi               10.1021/om100796q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C23 H32 Ir N2, Cl, H2 O'
_chemical_formula_sum            'C23 H34 Cl Ir N2 O'
_chemical_formula_weight         582.17
_chemical_name_common            jonyj06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.486(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.623(2)
_cell_length_b                   15.255(3)
_cell_length_c                   15.900(3)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.56
_cell_volume                     2331.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.1144
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54755
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.855
_exptl_absorpt_correction_T_max  0.7584
_exptl_absorpt_correction_T_min  0.3872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.391
_refine_diff_density_min         -2.187
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         10243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.0104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                6517
_reflns_number_total             10243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100796q_si_003.cif
_cod_data_source_block           1d
_cod_original_cell_volume        2332.0(9)
_cod_database_code               4067051