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_4109133
_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         1271.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.220(3)
_cell_angle_beta                 79.055(3)
_cell_angle_gamma                68.46(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1738(13)
_cell_length_b                   15.991(2)
_cell_length_c                   19.349(3)
_cell_measurement_reflns_used    5243
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.535
_cell_measurement_theta_min      4.941
_cell_volume                     3437.9(9)
_computing_cell_refinement       'Bruker SAINT v7.23'
_computing_data_collection       'Bruker APEX-II v2.0.2'
_computing_data_reduction        'Bruker SAINT v7.23'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 36.23
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77500
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28473
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, 2005'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         13735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                8800
_reflns_number_total             13735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066482hsi20061109_022854.cif
_cod_data_source_block           cisenediola
_cod_original_cell_volume        3437.8(8)
_cod_database_code               4109133