Competitive C-I versus C-CN Reductive Elimination from a RhIII Complex. Selectivity is Controlled by the Solvent
Moran Feller; Mark A. Iron; Linda J. W. Shimon; Yael Diskin-Posner; Gregory Leitus; David Milstein; Journal of the American Chemical Society 130 (2008) 14374–14375; doi:10.1021/ja8046798

data_4108586
_publ_section_title
;
 Competitive C-I versus C-CN Reductive Elimination from a RhIII Complex.
 Selectivity is Controlled by the Solvent
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14374
_journal_page_last               14375
_journal_paper_doi               10.1021/ja8046798
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C25 H46 N2 P2 Rh, C H4 O, I'
_chemical_formula_sum            'C26 H50 I N2 O P2 Rh'
_chemical_formula_weight         698.43
_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                 94.0010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8151(6)
_cell_length_b                   9.1697(3)
_cell_length_c                   19.8420(6)
_cell_measurement_reflns_used    50047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.23
_cell_measurement_theta_min      2.4285
_cell_volume                     3051.97(17)
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'Phi and 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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48326
_diffrn_reflns_theta_full        34.26
_diffrn_reflns_theta_max         34.26
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+1.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                10845
_reflns_number_total             12659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8046798_si_005.cif
_cod_data_source_block           m927a
_cod_original_sg_symbol_Hall     -P2yn
_cod_database_code               4108586