Highly diastereoselective synthesis of chiral aminophenolate zinc complexes and isoselective polymerization of rac-lactide
Haobing Wang; Haiyan Ma; Chem.Commun. 49 (2013) 8686–; doi:10.1039/c3cc44980g

data_7109775
_publ_section_title
;
 Highly diastereoselective synthesis of chiral aminophenolate zinc
 complexes and isoselective polymerization of rac-lactide
;
_journal_name_full               Chem.Commun.
_journal_page_first              8686
_journal_paper_doi               10.1039/c3cc44980g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C27 H43 Cl2 N3 O Si2 Zn'
_chemical_formula_weight         618.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.167(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.943(3)
_cell_length_b                   13.5555(12)
_cell_length_c                   17.9722(16)
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.173
_cell_measurement_theta_min      4.590
_cell_volume                     6460.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36037
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55095
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.143
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.138
_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   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         11995
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.1523
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+153.0902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3275
_refine_ls_wR_factor_ref         0.3425
_reflns_number_gt                8031
_reflns_number_total             11995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44980g.txt
_cod_data_source_block           cd212599
_cod_original_cell_volume        6460.8(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109775