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_4085800
_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         'C38 H66 Al2'
_chemical_formula_sum            'C38 H66 Al2'
_chemical_formula_weight         576.87
_chemical_name_common            '[Me,HAlMes*]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.154(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6404(6)
_cell_length_b                   16.3355(5)
_cell_length_c                   8.7648(4)
_cell_measurement_reflns_used    11512
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.54
_cell_measurement_theta_min      6.48
_cell_volume                     1928.12(14)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    'Ortep3, POV-Ray'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.620
_diffrn_measured_fraction_theta_max 0.620
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega 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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13891
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                1861
_reflns_number_total             2197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00013_si_002.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 4085798--4085801.cif.'
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4085800