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_4117008
_publ_section_title
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 Mechanism of Carbon-Fluorine Bond Activation by (C5Me5)Rh(PMe3)H2
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_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_sum            'C23 H26 Cl F7 O P Rh'
_chemical_formula_weight         620.77
_chemical_name_systematic
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 ? 
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_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.026(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7329(10)
_cell_length_b                   8.3407(9)
_cell_length_c                   31.741(3)
_cell_measurement_reflns_used    5832
_cell_measurement_temperature    293(2)
_cell_volume                     2551.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            9459
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        5.9
_diffrn_standards_number         235
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.232
_refine_ls_goodness_of_fit_obs   1.286
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     1221
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_obs          0.0725
_refine_ls_shift/esd_max         -0.079
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+26.7825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1964
_refine_ls_wR_factor_obs         0.1901
_reflns_number_observed          2960
_reflns_number_total             3330
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja970723r_3.cif
_cod_data_source_block           Cp*Rh(PMe3)(perfluoronaphthyl)Cl
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+26.7825P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0586P)^2^+26.7825P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2551.4(5)
_cod_database_code               4117008