The Fluoro Analogue of Wilkinson's Catalyst and Unexpected Ph-Cl Activation
Vladimir V. Grushin; William J. Marshall; Journal of the American Chemical Society 126 (2004) 3068–3069; doi:10.1021/ja049844z

data_4112322
_publ_section_title
;
 The Fluoro Analogue of Wilkinson's Catalyst and Unexpected Ph-Cl
 Activation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3068
_journal_page_last               3069
_journal_paper_doi               10.1021/ja049844z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C54 H45 F P3 Rh'
_chemical_formula_weight         908.72
_chemical_name_systematic
;
 ?
;
_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                 108.449(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.271(4)
_cell_length_b                   22.171(6)
_cell_length_c                   16.232(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4189(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59179
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      multirun
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          .06
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         2.972
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         59192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                25612
_reflns_number_total             59192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049844zsi20040115_093340.cif
_cod_data_source_block           03320
_cod_database_code               4112322