Hydrogen for X-Group Exchange in CH3X (X = Cl, Br, I, OMe, and NMe2) by Monomeric [1,2,4-(Me3C)3C5H2]2CeH: Experimental and Computational Support for a Carbenoid Mechanism
Werkema, Evan L.; Andersen, Richard A.; Yahia, Ahmed; Maron, Laurent; Eisenstein, Odile; Organometallics 28 (2009) 3173–; doi:10.1021/om9001846

data_4069411
_publ_section_title
;
 Hydrogen for X-Group Exchange in CH3X (X = Cl, Br, I, OMe, and NMe2) by
 Monomeric [1,2,4-(Me3C)3C5H2]2CeH: Experimental and Computational Support
 for a Carbenoid Mechanism
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3173
_journal_paper_doi               10.1021/om9001846
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C55 H80 B Ce'
_chemical_formula_weight         892.17
_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             'Wed Dec 17 17:24:10 2008'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.579(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6158(5)
_cell_length_b                   22.808(1)
_cell_length_c                   20.588(1)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    148.2
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.3
_cell_volume                     4900.1(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 0.9804
_diffrn_measured_fraction_theta_max 0.9804
_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  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22079
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1892.00
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.462
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6266
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.0017
_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         0.0356
_refine_ls_wR_factor_ref         0.0328
_reflns_number_gt                6266
_reflns_number_total             8250
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            om9001846_si_003.cif
_cod_data_source_block           Cp+++2CeH_+_BPh3
_cod_original_cell_volume        4900.3(4)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C55 H80 B Ce '
_cod_database_code               4069411