Magnesium and Calcium Complexes Containing Biphenyl-Based Tridentate Iminophenolate Ligands for Ring-Opening Polymerization of rac-Lactide
Wei Yi; Haiyan Ma; Inorganic Chemistry 52 (2013) 11821–11835; doi:10.1021/ic4012668

data_4336419
_publ_contact_author_address
;
        Laboratory of Organometallic Chemistry
        East China University of Science and Technology
        130 Meilong Road, P.O.Box 310#
        200237,Shanghai
        P. R. China
;
_publ_contact_author_email       haiyanma@ecust.edu.cn
_publ_contact_author_fax         '0086 21 64253519'
_publ_contact_author_name        'Haiyan Ma'
_publ_contact_author_phone       '0086 21 64253519'
_publ_section_title
;
 Magnesium and Calcium Complexes Containing Biphenyl-Based Tridentate
 Iminophenolate Ligands for Ring-Opening Polymerization of rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11821
_journal_page_last               11835
_journal_paper_doi               10.1021/ic4012668
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C39.5 H56.5 Mg N3 O2 Si2'
_chemical_formula_weight         685.87
_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                66.387(2)
_cell_angle_beta                 74.955(3)
_cell_angle_gamma                61.162(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8011(19)
_cell_length_b                   13.056(2)
_cell_length_c                   15.255(2)
_cell_measurement_reflns_used    1699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.849
_cell_measurement_theta_min      4.480
_cell_volume                     2039.4(5)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11039
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40312
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             741
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7846
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                4129
_reflns_number_total             7846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4012668_si_002_4.cif
_cod_data_source_block           cd211316
_cod_original_formula_sum        'C39.50 H56.50 Mg N3 O2 Si2'
_cod_database_code               4336419