Four- and five-coordinate aluminum complexes supported by N,O-bidentate β-pyrazylenolate ligands: synthesis, structure and application in ROP of ε-caprolactone and lactide.
Qin, Lu; Zhang, Yue; Chao, Jianbin; Cheng, Jianhua; Chen, Xia; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12315–12325; doi:10.1039/c9dt02330e

data_7700570
_publ_section_title
;
 Four- and five-coordinate aluminum complexes supported by N,O-bidentate
 \b-pyrazylenolate ligands: synthesis, structure and application in ROP of
 \e-caprolactone and lactide.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12315
_journal_page_last               12325
_journal_paper_doi               10.1039/c9dt02330e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C23 H33 Al N4 O2'
_chemical_formula_weight         424.51
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-26 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.8420(10)
_cell_angle_beta                 98.7150(10)
_cell_angle_gamma                109.8230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3482(3)
_cell_length_b                   9.3936(3)
_cell_length_c                   14.7919(5)
_cell_measurement_reflns_used    12472
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.2895
_cell_measurement_theta_min      3.0335
_cell_volume                     1187.37(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14999
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      5.972
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0529P)^2^+0.4989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3757
_reflns_number_total             4166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02330e2.cif
_cod_data_source_block           mo_170427c_0m
_cod_depositor_comments
'Adding full bibliography for 7700568--7700573.cif.'
_cod_database_code               7700570
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              48099