Imine hydrogenation by alkylaluminum catalysts
Jillian A. Hatnean; Jordan W. Thomson; Preston A. Chase; Douglas W. Stephan; Chem.Commun. 50 (2014) 301–; doi:10.1039/c3cc47889k

data_7110203
_publ_section_title
;
 Imine hydrogenation by alkylaluminum catalysts
;
_journal_name_full               Chem.Commun.
_journal_page_first              301
_journal_paper_doi               10.1039/c3cc47889k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C21 H29 Al Br N'
_chemical_formula_weight         402.34
_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                99.770(5)
_cell_angle_beta                 110.985(5)
_cell_angle_gamma                111.068(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5329(10)
_cell_length_b                   11.3713(13)
_cell_length_c                   11.5117(12)
_cell_measurement_temperature    150(2)
_cell_volume                     1021.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16935
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.6837
_exptl_absorpt_correction_T_min  0.6837
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0552P)^2^+0.8064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                4049
_reflns_number_total             4657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47889k.txt
_cod_data_source_block           jh005_0m
_cod_original_cell_volume        1021.47(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110203