C–CN Bond Activation of Benzonitrile with [Rh–I(dippe)]−
Grochowski, Matthew R.; Morris, James; Brennessel, William W.; Jones, William D.; Organometallics 30 (2011) 5604–; doi:10.1021/om200342f

data_4064795
_publ_section_title
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 C--CN Bond Activation of Benzonitrile with [Rh--I(dippe)]&#x2212;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5604
_journal_paper_doi               10.1021/om200342f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C38 H52 B P2 Rh, C4 H8 O'
_chemical_formula_sum            'C42 H60 B O P2 Rh'
_chemical_formula_weight         756.56
_chemical_name_common            jonmg30
_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                 90.380(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.418(3)
_cell_length_b                   20.287(4)
_cell_length_c                   27.850(6)
_cell_measurement_reflns_used    4006
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.33
_cell_volume                     7581(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1685
_diffrn_reflns_av_sigmaI/netI    0.1058
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80464
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.8760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         13359
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0292P)^2^+43.0284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                9562
_reflns_number_total             13359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200342f_si_002.cif
_cod_data_source_block           4
_cod_database_code               4064795