An Aluminum Ate Base: Its Design, Structure, Function, and Reaction Mechanism
Hiroshi Naka; Masanobu Uchiyama; Yotaro Matsumoto; Andrew E. H. Wheatley; Mary McPartlin; James V. Morey; Yoshinori Kondo; Journal of the American Chemical Society 129 (2007) 1921–1930; doi:10.1021/ja064601n

data_4109086
_publ_section_title
;
 An Aluminum Ate Base: Its Design, Structure, Function, and Reaction
 Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1921
_journal_page_last               1930
_journal_paper_doi               10.1021/ja064601n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C12 H27 Al Li N'
_chemical_formula_weight         219.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.912(4)
_cell_length_b                   15.001(8)
_cell_length_c                   36.97(2)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.14
_cell_volume                     4388(4)
_computing_cell_refinement       'Stoe control program'
_computing_data_collection       'Stoe control program'
_computing_data_reduction        'Stoe control program'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS (Sheldrick 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe 4-circle'
_diffrn_measurement_method       omega/theta
_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  0.1252
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            6141
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9520
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details
;
 psi-scans
 EMPABS (G.M. Sheldrick 1986)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_description       Block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1771P)^2^+0.4473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                4795
_reflns_number_total             5196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064601nsi20060629_011853.cif
_cod_data_source_block           compound1a
_cod_database_code               4109086