Comparison of Steric and Electronic Requirements for C-C and C-H Bond Activation. Chelating vs Nonchelating Case
Boris Rybtchinski; Stephan Oevers; Michael Montag; Arkadi Vigalok; Haim Rozenberg; Jan M. L. Martin; David Milstein; Journal of the American Chemical Society 123 (2001) 9064–9077; doi:10.1021/ja016126t

data_4115698
_publ_section_title
;
 Comparison of Steric and Electronic Requirements for C-C and C-H Bond
 Activation. Chelating vs Nonchelating Case
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9064
_journal_page_last               9077
_journal_paper_doi               10.1021/ja016126t
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C20 H35 B F4 O P Rh'
_chemical_formula_weight         512.17
_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                 114.7050(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6280(3)
_cell_length_b                   11.8580(3)
_cell_length_c                   15.0660(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2211.84(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.886
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1056
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0121P)^2^+2.7287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                5077
_reflns_number_total             5630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016126t_s1.cif
_cod_data_source_block           m186
_cod_original_cell_volume        2211.84(9)
_cod_database_code               4115698