Mechanism of Carbon-Fluorine Bond Activation by (C5Me5)Rh(PMe3)H2
Brian L. Edelbach; William D. Jones; Journal of the American Chemical Society 119 (1997) 7734–7742; doi:10.1021/ja970723r

data_4117007
_publ_section_title
;
 Mechanism of Carbon-Fluorine Bond Activation by (C5Me5)Rh(PMe3)H2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7734
_journal_page_last               7742
_journal_paper_doi               10.1021/ja970723r
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C25 H24 Cl F9 P Rh '
_chemical_formula_sum            'C25 H24 Cl F9 P Rh'
_chemical_formula_weight         664.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Jul  5 16:25:39 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.95(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.139(7)
_cell_length_b                   8.082(2)
_cell_length_c                   35.90(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      2.0
_cell_volume                     2645(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      233.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01800
_diffrn_orient_matrix_UB_12      0.09946
_diffrn_orient_matrix_UB_13      -0.01611
_diffrn_orient_matrix_UB_21      0.07422
_diffrn_orient_matrix_UB_22      0.06307
_diffrn_orient_matrix_UB_23      0.01597
_diffrn_orient_matrix_UB_31      0.07829
_diffrn_orient_matrix_UB_32      -0.03678
_diffrn_orient_matrix_UB_33      -0.01622
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  5.85
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            5374
_diffrn_reflns_theta_max         25.03
_diffrn_standards_decay_%        3.99
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.533
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0491
_refine_ls_shift/esd_max         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0546
_reflns_number_observed          3040
_reflns_number_total             5038
_reflns_observed_criterion       3.00
_cod_data_source_file            ja970723r_2.cif
_cod_data_source_block           Cp*Rh(PMe3)(C12F9)Cl
_cod_original_cell_volume        2645(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C25 H24 Cl F9 P Rh '
_cod_database_code               4117007