A Comparative Study on Dinuclear and Mononuclear Aluminum Methyl Complexes Bearing Piperidyl-Phenolato Ligands in ROP of Epoxides.
Li, Wenyi; Ouyang, Hao; Chen, Lijuan; Yuan, Dan; Zhang, Yong; Yao, Yingming; Inorganic chemistry 55 (2016) 6520–6524; doi:10.1021/acs.inorgchem.6b00639

data_4344887
_publ_section_title
;
 A Comparative Study on Dinuclear and Mononuclear Aluminum Methyl
 Complexes Bearing Piperidyl-Phenolato Ligands in ROP of Epoxides.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6520
_journal_page_last               6524
_journal_paper_doi               10.1021/acs.inorgchem.6b00639
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C38 H70 Al4 N2 O2'
_chemical_formula_weight         694.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.311(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.629(11)
_cell_length_b                   12.493(4)
_cell_length_c                   15.648(7)
_cell_measurement_reflns_used    10281
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     4452(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12157
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.8998
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.027(2)
_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   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                3311
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00639_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4344887