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_4112326
_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            'C63 H52.5 I3 P3 Rh1.5'
_chemical_formula_weight         1437.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.242(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.807(4)
_cell_length_b                   14.6424(14)
_cell_length_c                   23.566(2)
_cell_measurement_temperature    293(2)
_cell_volume                     11069.8(18)
_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 0.906
_diffrn_measured_fraction_theta_max 0.906
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26623
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dk.red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      multirun
_exptl_crystal_description       prism
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .42
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+5.9894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                10040
_reflns_number_total             12416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049844zsi20040115_093707.cif
_cod_data_source_block           03338
_cod_original_formula_sum        'C63 H52.50 I3 P3 Rh1.50'
_cod_database_code               4112326