Preparation and characterization of bisphenolato magnesium derivatives: an efficient catalyst for the ring-opening polymerization of ε-caprolactone and L-lactide
Shen, Min-Yi; Peng, Ya-Liu; Hung, Wen-Chou; Lin, Chu-Chieh; Dalton Transactions  (2009) 9906–9913; doi:10.1039/b912443h

data_7002750
_publ_section_title
;
 Preparation and characterization of bisphenolato magnesium
 derivatives: an efficient catalyst for the ring-opening polymerization
 of \e-caprolactone and L-lactide
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9906
_journal_page_last               9913
_journal_paper_doi               10.1039/b912443h
_journal_year                    2009
_chemical_formula_moiety         'C62 H94 Mg O4, C4 H10 O'
_chemical_formula_sum            'C66 H104 Mg O5'
_chemical_formula_weight         1001.8
_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                 105.519(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.224(4)
_cell_length_b                   14.652(2)
_cell_length_c                   18.448(3)
_cell_measurement_reflns_used    2353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.539
_cell_measurement_theta_min      2.617
_cell_volume                     6829.9(18)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w 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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19352
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0786
_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^)+(0.1110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2558
_reflns_number_gt                2510
_reflns_number_total             6754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912443h.txt
_cod_data_source_block           3
_cod_original_cell_volume        6829.5(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C66 H104 Mg1 O5'
_cod_database_code               7002750