Aluminium (III) dialkyl 2,6-bisimino-4R-dihydropyridinates(-1): Selective Synthesis, Structure and Controlled Dimerization.
Gallardo-Villagrán, Manuel; Vidal, Fernando; Palma, Pilar; Alvarez González, Eleuterio; Chen, Eugene; Campora, Juan; Rodríguez Delgado, Antonio; Dalton Transactions  (2019) –; doi:10.1039/C9DT00847K

data_7049943
_publ_section_title
;
 Aluminium (III) dialkyl 2,6-bisimino-4R-dihydropyridinates(-1): Selective
 Synthesis, Structure and Controlled Dimerization.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT00847K
_journal_year                    2019
_chemical_formula_moiety         'C76 H108 Al2 N6, C6 H14'
_chemical_formula_sum            'C82 H122 Al2 N6'
_chemical_formula_weight         1245.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-21 deposited with the CCDC.    2019-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                74.182(3)
_cell_angle_beta                 76.401(3)
_cell_angle_gamma                75.500(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5741(14)
_cell_length_b                   12.4548(16)
_cell_length_c                   16.270(2)
_cell_measurement_reflns_used    1928
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      18.62
_cell_measurement_theta_min      2.39
_cell_volume                     1963.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_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       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5872
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.322
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
program TWINABS, Bruker (2008/4). 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       plate
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4055
_reflns_number_total             5872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00847k2.cif
_cod_data_source_block           3_a
_cod_original_cell_volume        1963.7(5)
_cod_database_code               7049943
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              16056