Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies
Laurent Maron; Evan L. Werkema; Lionel Perrin; Odile Eisenstein; Richard A. Andersen; Journal of the American Chemical Society 127 (2005) 279–292; doi:10.1021/ja0451012

data_4111377
_publ_section_title
;
 Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric
 [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              279
_journal_page_last               292
_journal_paper_doi               10.1021/ja0451012
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C34 H58 Ce F '
_chemical_formula_sum            'C34 H58 Ce F'
_chemical_formula_weight         625.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon May  3 18:40:03 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 109.864(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2297(5)
_cell_length_b                   34.078(2)
_cell_length_c                   10.9325(6)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    171.2
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.3
_cell_volume                     3234.0(3)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5636
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             1316.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5515
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00090(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                4718
_reflns_number_total             5515
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0451012si20040824_102958_2.cif
_cod_data_source_block           Cp'2CeF
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C34 H58 Ce F '
_cod_database_code               4111377