Kinetic and Thermodynamic Selectivity of Intermolecular C-H Activation at [Tp'Rh(PMe3)]. How Does the Ancillary Ligand Affect the Metal-Carbon Bond Strength?
Yunzhe Jiao; James Morris; William W. Brennessel; William D. Jones; Journal of the American Chemical Society 135 (2013) 16198–16212; doi:10.1021/ja4080985

data_4121056
_publ_contact_author_address
;
 'Department of Chemistry, University of Rochester, Rochester,  
New York 14627'
;
_publ_contact_author_email       jones@chem.rochester.edu
_publ_contact_author_name        'William D. Jones'
_publ_section_title
;
 Kinetic and Thermodynamic Selectivity of Intermolecular C-H Activation at
 [Tp'Rh(PMe3)]. How Does the Ancillary Ligand Affect the Metal-Carbon Bond
 Strength?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16198
_journal_page_last               16212
_journal_paper_doi               10.1021/ja4080985
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C21 H36 B Br N6 O P Rh'
_chemical_formula_sum            'C21 H36 B Br N6 O P Rh'
_chemical_formula_weight         613.16
_chemical_name_common            jonyj18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.081(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5968(6)
_cell_length_b                   20.1506(11)
_cell_length_c                   12.9951(7)
_cell_measurement_reflns_used    3990
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      34.62
_cell_measurement_theta_min      2.29
_cell_volume                     2589.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94748
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.7108
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.395
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         13838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0489P)^2^+2.0225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                10208
_reflns_number_total             13838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4080985_si_002_11.cif
_cod_data_source_block           4f
_cod_database_code               4121056