Hydrogenation of Carbon Dioxide and Aryl Isocyanates by a Tetranuclear Tetrahydrido Yttrium Complex. Isolation, Structures, and CO2 Insertion Reactions of Methylene Diolate and μ3-Oxo Yttrium Complexes
Olivier Tardif; Daisuke Hashizume; Zhaomin Hou; Journal of the American Chemical Society 126 (2004) 8080–8081; doi:10.1021/ja047889u

data_4112716
_publ_section_title
;
 Hydrogenation of Carbon Dioxide and Aryl Isocyanates by a Tetranuclear
 Tetrahydrido Yttrium Complex. Isolation, Structures, and CO2 Insertion
 Reactions of Methylene Diolate and \m3-Oxo Yttrium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8080
_journal_page_last               8081
_journal_paper_doi               10.1021/ja047889u
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C60 H106 O5 Si6 Y4'
_chemical_formula_weight         1431.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.150(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.150(2)
_cell_length_b                   12.1801(11)
_cell_length_c                   23.553(2)
_cell_measurement_temperature    203(2)
_cell_volume                     6996.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20469
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.429
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4653
_reflns_number_total             7961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047889urom20040413_031904.cif
_cod_data_source_block           3
_cod_original_cell_volume        6996.6(11)
_cod_database_code               4112716