Syntheses of Mononuclear and Dinuclear Aluminum Complexes Stabilized by Phenolato Ligands and Their Applications in the Polymerization of ε-Caprolactone: A Comparative Study.
Chen, Lijuan; Li, Wenyi; Yuan, Dan; Zhang, Yong; Shen, Qi; Yao, Yingming; Inorganic chemistry 54 (2015) 4699–4708; doi:10.1021/acs.inorgchem.5b00022

data_4343006
_publ_section_title
;
 Syntheses of Mononuclear and Dinuclear Aluminum Complexes Stabilized by
 Phenolato Ligands and Their Applications in the Polymerization of
 \e-Caprolactone: A Comparative Study.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4699
_journal_page_last               4708
_journal_paper_doi               10.1021/acs.inorgchem.5b00022
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C21 H36 Al N O'
_chemical_formula_weight         345.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.64(3)
_cell_angle_beta                 96.13(3)
_cell_angle_gamma                100.12(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1320(18)
_cell_length_b                   10.919(2)
_cell_length_c                   10.999(2)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1050.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9718
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.270
_refine_diff_density_rms         '0.082 =###END'
_refine_ls_extinction_coef       0.350(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2755
_reflns_number_total             4702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00022_si_003.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 4343003--4343007.cif.'
_cod_database_code               4343006