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_7700571
_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            'C16 H19 Al N2 O2'
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_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'
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_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                92.424(2)
_cell_angle_beta                 95.554(2)
_cell_angle_gamma                95.322(2)
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_cell_length_b                   9.1510(5)
_cell_length_c                   12.0875(7)
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.2945
_cell_measurement_theta_min      3.747
_cell_volume                     795.13(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_max         25.047
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_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             316
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0567P)^2^+0.3963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2565
_reflns_number_total             2763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02330e2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7700568--7700573.cif.'
_cod_database_code               7700571
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              98242