Mixed Alkylamido Aluminate as a Kinetically Controlled Base
Hiroshi Naka; James V. Morey; Joanna Haywood; Dana J. Eisler; Mary McPartlin; Felipe García; Hironaga Kudo; Yoshinori Kondo; Masanobu Uchiyama; Andrew E. H. Wheatley; Journal of the American Chemical Society 130 (2008) 16193–16200; doi:10.1021/ja804749y

data_4108760
_publ_section_title
;
 Mixed Alkylamido Aluminate as a Kinetically Controlled Base
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16193
_journal_page_last               16200
_journal_paper_doi               10.1021/ja804749y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C41 H71 Al Li N O4'
_chemical_formula_sum            'C41 H71 Al Li N O4'
_chemical_formula_weight         675.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.163(5)
_cell_angle_beta                 88.705(5)
_cell_angle_gamma                80.96(1)
_cell_formula_units_Z            4
_cell_length_a                   10.5140(1)
_cell_length_b                   19.7762(3)
_cell_length_c                   22.3649(4)
_cell_measurement_reflns_used    38921
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      1.02
_cell_volume                     4344.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi\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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25757
_diffrn_reflns_theta_full        20.38
_diffrn_reflns_theta_max         20.38
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1353P)^2^+7.4453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2569
_reflns_number_gt                7100
_reflns_number_total             8364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804749y_si_003.cif
_cod_data_source_block           aw0710
_cod_database_code               4108760