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_7700573
_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 O'
_chemical_formula_weight         282.31
_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-2016/6
_audit_update_record
;
2018-09-26 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0638(5)
_cell_length_b                   7.7724(3)
_cell_length_c                   18.4728(8)
_cell_measurement_reflns_used    10199
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      3.2465
_cell_volume                     1524.21(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11193
_diffrn_reflns_point_group_measured_fraction_full 0.827
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         3.384
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0550P)^2^+0.2489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.552
_reflns_Friedel_fraction_full    0.640
_reflns_Friedel_fraction_max     0.640
_reflns_number_gt                4243
_reflns_number_total             4464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02330e2.cif
_cod_data_source_block           C-20161229A1
_cod_depositor_comments
'Adding full bibliography for 7700568--7700573.cif.'
_cod_database_code               7700573
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              35922