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_4112324
_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            'C48 H40 Cl F P3 Rh'
_chemical_formula_weight         867.07
_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                 94.235(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3701(12)
_cell_length_b                   20.380(2)
_cell_length_c                   15.7908(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3970.0(7)
_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 0.930
_diffrn_measured_fraction_theta_max 0.930
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25265
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      hemisphere
_exptl_crystal_description       rod
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          .03
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+3.5277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                5652
_reflns_number_total             9179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049844zsi20040115_093531.cif
_cod_data_source_block           03337
_cod_original_cell_volume        3970.1(7)
_cod_database_code               4112324