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

data_4060015
_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         'C40 H58 Ce F5'
_chemical_formula_sum            'C40 H58 Ce F5'
_chemical_formula_weight         774.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.860(1)
_cell_angle_beta                 81.146(1)
_cell_angle_gamma                78.336(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1400(9)
_cell_length_b                   12.213(1)
_cell_length_c                   15.632(1)
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    122.2
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.2
_cell_volume                     1871.7(3)
_diffrn_measured_fraction_theta_full 0.9307
_diffrn_measured_fraction_theta_max 0.9307
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5912
_diffrn_reflns_theta_full        24.67
_diffrn_reflns_theta_max         24.67
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             802.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.60
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.520
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5912
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0012
_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         0.1011
_reflns_number_gt                5359
_reflns_number_total             5912
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_database_code               4060015