Reactivity of Monocationic Bis(alkyl) and Dicationic Mono(alkyl) Yttrium Complexes toward Ketones and Carbon Dioxide
Nakajima, Yumiko; Okuda, Jun; Organometallics 26 (2007) 1270–; doi:10.1021/om0610290

data_4072782
_publ_section_title
;
 Reactivity of Monocationic Bis(alkyl) and Dicationic Mono(alkyl) Yttrium
 Complexes toward Ketones and Carbon Dioxide
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1270
_journal_paper_doi               10.1021/om0610290
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C74 H90 B O6 Si2 Y'
_chemical_formula_weight         1231.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 94.546(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6997(11)
_cell_length_b                   12.2426(6)
_cell_length_c                   24.9387(13)
_cell_measurement_reflns_used    5209
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.11
_cell_volume                     6604.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 for WIndows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79201
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         13772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0504
_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/[\s2^(Fo2^)+(0.0496P)2^+1.7202P] where P=(Fo2^+2Fc2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                9484
_reflns_number_total             13772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0610290si20070104_103919.cif
_cod_data_source_block           complex4a
_cod_database_code               4072782