Fluorine for Hydrogen Exchange in the Hydrofluorobenzene Derivatives C6HxF(6-x), where x= 2, 3, 4 and 5 by Monomeric [1,2,4-(Me3C)3C5H2]2CeH: The Solid State Isomerization of [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,5-C6HF4) to [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,6-C6HF4)
Evan L. Werkema; Richard A. Andersen; Journal of the American Chemical Society 130 (2008) 7153–7165; doi:10.1021/ja800639f

data_4107848
_publ_section_title
;
 Fluorine for Hydrogen Exchange in the Hydrofluorobenzene Derivatives
 C6HxF(6-x), where x= 2, 3, 4 and 5 by Monomeric [1,2,4-(Me3C)3C5H2]2CeH:
 The Solid State Isomerization of [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,5-C6HF4) to
 [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,6-C6HF4)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7153
_journal_page_last               7165
_journal_paper_doi               10.1021/ja800639f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C42.5 H65 Ce F4'
_chemical_formula_weight         792.09
_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             'Tue May 29 11:04:56 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 92.369(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2210(6)
_cell_length_b                   22.063(1)
_cell_length_c                   18.024(1)
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    158.2
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.5
_cell_volume                     4061.0(4)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_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 0.9406
_diffrn_measured_fraction_theta_max 0.9406
_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  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19796
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             1656.00
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6338
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0415
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                6338
_reflns_number_total             7823
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja800639f-file004.cif
_cod_data_source_block           Cp+++2Ce(2_3_4_6-C6HF4)
_cod_original_cell_volume        4060.9(4)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C42.50 H65 Ce F4 '
_cod_database_code               4107848