Aliphatic and Aromatic Carbon-Fluorine Bond Activation with Cp*2ZrH2: Mechanisms of Hydrodefluorination
Bradley M. Kraft; Rene J. Lachicotte; William D. Jones; Journal of the American Chemical Society 123 (2001) 10973–10979; doi:10.1021/ja016087l

data_4115767
_publ_section_title
;
 Aliphatic and Aromatic Carbon-Fluorine Bond Activation with Cp*2ZrH2:
 Mechanisms of Hydrodefluorination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10973
_journal_page_last               10979
_journal_paper_doi               10.1021/ja016087l
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C26 H35 F Zr'
_chemical_formula_weight         457.76
_chemical_name_common            Cp*2Zr(C6H5)F
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.3730(10)
_cell_angle_beta                 67.3900(10)
_cell_angle_gamma                67.9110(10)
_cell_formula_units_Z            8
_cell_length_a                   16.5518(7)
_cell_length_b                   17.2823(7)
_cell_length_c                   18.9291(8)
_cell_measurement_reflns_used    5799
_cell_measurement_temperature    193(2)
_cell_volume                     4631.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'omega 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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21200
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .928
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       irreg
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.285
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+6.9378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                10798
_reflns_number_total             13209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016087l_s2_5.cif
_cod_data_source_block           sad_jonbk09
_cod_database_code               4115767