Reactions of Monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: An Experimental and Computational Study
Evan L. Werkema; Laurent Maron; Odile Eisenstein; Richard A. Andersen; Journal of the American Chemical Society 129 (2007) 2529–2541; doi:10.1021/ja066482h

data_4109132
_publ_section_title
;
 Reactions of Monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2:
 An Experimental and Computational Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2529
_journal_page_last               2541
_journal_paper_doi               10.1021/ja066482h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C70 H118 Ce2 O2 '
_chemical_formula_sum            'C70 H118 Ce2 O2'
_chemical_formula_weight         1271.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Aug 10 20:34:48 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                73.949(1)
_cell_angle_beta                 81.190(1)
_cell_angle_gamma                83.217(1)
_cell_formula_units_Z            1
_cell_length_a                   10.5543(6)
_cell_length_b                   10.6580(6)
_cell_length_c                   15.7061(9)
_cell_measurement_reflns_used    5378
_cell_measurement_temperature    166.2
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.2
_cell_volume                     1672.49(16)
_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 0.9274
_diffrn_measured_fraction_theta_max 0.9274
_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  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8328
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             670.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.584
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4595
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.0000
_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         0.0499
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                4595
_reflns_number_total             1764
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja066482hsi20061109_022140.cif
_cod_data_source_block           (Cp+++2CeHCO)2
_cod_original_cell_volume        1672.5(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C70 H118 Ce2 O2 '
_cod_database_code               4109132