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_7049944
_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         'C84 H112 Al2 N6, 2(C H2 Cl2)'
_chemical_formula_sum            'C86 H116 Al2 Cl4 N6'
_chemical_formula_weight         1429.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 102.4510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2320(4)
_cell_length_b                   16.7149(5)
_cell_length_c                   19.4032(6)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.42
_cell_volume                     4190.5(2)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         1.992
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7583
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.7864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             7583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00847k2.cif
_cod_data_source_block           3a
_cod_database_code               7049944
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              97727