Unexpected intramolecular N-arylcyano-β-diketiminate cyclization in new aminoquinoline derivative complexes of aluminium for CO2 fixation into cyclic carbonates
Moreno da Costa, David; Borja, Luis; Verdugo, Camilo; Martinez, Javier; Quintero, Celso; Jaque, Pablo; Trofymchuk, Oleksandra S.; Daniliuc, Constantin G.; Cabrera, Alan R.; Rojas, Rene S.; New Journal of Chemistry 43 (2019) 12059–; doi:10.1039/C9NJ02499A

data_7058544
_publ_section_title
;
 Unexpected intramolecular N-arylcyano-\b-diketiminate cyclization in new
 aminoquinoline derivative complexes of aluminium for CO2 fixation into
 cyclic carbonates
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12059
_journal_paper_doi               10.1039/C9NJ02499A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C26 H24 N4 O2'
_chemical_formula_weight         424.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2019-04-30 deposited with the CCDC.    2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.671(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7345(9)
_cell_length_b                   11.2523(4)
_cell_length_c                   18.8485(6)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.3889
_cell_measurement_theta_min      4.1777
_cell_volume                     4488.8(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36664
_diffrn_reflns_theta_full        66.75
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         4.18
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.265
_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     297
_refine_ls_number_reflns         3973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0614P)^2^+1.6458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3141
_reflns_number_total             3973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02499a2.cif
_cod_data_source_block           dan9306
_cod_depositor_comments
'Adding full bibliography for 7058543--7058545.cif.'
_cod_database_code               7058544
_shelx_res_checksum              13071