A Mechanistic Investigation of the Carbon-Carbon Bond Cleavage of Aryl and Alkyl Cyanides Using a Cationic Rh(III) Silyl Complex
Felicia L. Taw; Alexander H. Mueller; Robert G. Bergman; Maurice Brookhart; Journal of the American Chemical Society 125 (2003) 9808–9813; doi:10.1021/ja034468o

data_4114050
_publ_section_title
;
 A Mechanistic Investigation of the Carbon-Carbon Bond Cleavage of Aryl
 and Alkyl Cyanides Using a Cationic Rh(III) Silyl Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9808
_journal_page_last               9813
_journal_paper_doi               10.1021/ja034468o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'Rh C71.47 H58 N O Si P B F24 Cl1.42 '
_chemical_formula_sum            'C71.47 H58 B Cl1.42 F24 N O P Rh Si'
_chemical_formula_weight         1626.04
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.119(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.3083(1)
_cell_length_b                   19.7382(1)
_cell_length_c                   37.0881(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      2.50
_cell_volume                     7541.05(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41492
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3283.82
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.71
_refine_ls_goodness_of_fit_obs   1.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         6208
_refine_ls_R_factor_all          0.173
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.153
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          6841
_reflns_number_total             13323
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ja034468osi20030203_110636.cif
_cod_data_source_block           c02031
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7541.06(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Rh C71.47 H58 N O Si P B F24 Cl1.42 '
_cod_database_code               4114050