Aluminum complexes with Schiff base bridged bis(indolyl) ligands: synthesis, structure, and catalytic activity for polymerization of rac-lactide.
Wei, Yun; Song, Lulu; Jiang, Ling; Huang, Zeming; Wang, Shaowu; Yuan, Qingbing; Mu, Xiaolong; Zhu, Xiancui; Zhou, Shuangliu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15290–15299; doi:10.1039/c9dt02724f

data_7701242
_publ_section_title
;
 Aluminum complexes with Schiff base bridged bis(indolyl) ligands:
 synthesis, structure, and catalytic activity for polymerization of
 rac-lactide.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15290
_journal_page_last               15299
_journal_paper_doi               10.1039/c9dt02724f
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C26.5 H28 Al Cl N4'
_chemical_formula_weight         464.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-08-12 deposited with the CCDC.    2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.002(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.877(3)
_cell_length_b                   19.118(6)
_cell_length_c                   13.864(4)
_cell_measurement_reflns_used    8128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.22
_cell_volume                     2460.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         1.563
_exptl_absorpt_coefficient_mu    0.213
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 2430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10977
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0874P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                7293
_reflns_number_total             10977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02724f2.cif
_cod_data_source_block           160227b
_cod_depositor_comments
'Adding full bibliography for 7701238--7701244.cif.'
_cod_original_formula_sum        'C26.50 H28 Al Cl N4'
_cod_database_code               7701242
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              72613