Reactivity of Yttrium Methyl Complexes: Hydrido Transfer Capability of Selected Alkylalanes
Schädle, Christoph; Maichle-Mössmer, Cäcilia; Törnroos, Karl W.; Anwander, Reiner; Organometallics 34 (2015) 2667–; doi:10.1021/acs.organomet.5b00013

data_4085801
_publ_section_title
;
 Reactivity of Yttrium Methyl Complexes: Hydrido Transfer Capability of
 Selected Alkylalanes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2667
_journal_paper_doi               10.1021/acs.organomet.5b00013
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C20 H35 Al'
_chemical_formula_sum            'C20 H35 Al'
_chemical_formula_weight         302.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.824(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.281(2)
_cell_length_b                   17.915(3)
_cell_length_c                   9.3816(15)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4126
_cell_measurement_theta_min      3.1857
_cell_volume                     2004.3(6)
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_collection       COSMOv1.61
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'Ortep3, POV-Ray'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22212
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                3205
_reflns_number_total             5162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00013_si_002.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 4085798--4085801.cif.'
_cod_database_code               4085801