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_4109131
_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 H108 Ce2 O), (C7 H8)'
_chemical_formula_sum            'C38 H63 Ce O0.5'
_chemical_formula_weight         668.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.566(3)
_cell_length_b                   10.4527(15)
_cell_length_c                   19.192(3)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      47.55
_cell_measurement_theta_min      4.46
_cell_volume                     3542.0(9)
_computing_cell_refinement       'Bruker SAINT v7.06'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.06'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'SMART 1000'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14766
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrick, 2004'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3864
_reflns_number_total             5799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066482hsi20061109_021957.cif
_cod_data_source_block           Cp'2CeCH2OCeCp'2
_cod_original_cell_volume        3541.9(9)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C38 H63 Ce O0.50'
_cod_database_code               4109131