A Highly Efficient Initiator for the Ring-Opening Polymerization of Lactides and ε-Caprolactone: A Kinetic Study
Chen, Hsuan-Ying; Huang, Bor-Hunn; Lin, Chu-Chieh; Macromolecules 38 (2005) 5400–; doi:10.1021/ma050672f

data_1506428
_publ_section_title
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 A Highly Efficient Initiator for the Ring-Opening Polymerization of
 Lactides and \e-Caprolactone:&#x00A0; A Kinetic Study
;
_journal_issue                   13
_journal_name_full               Macromolecules
_journal_page_first              5400
_journal_paper_doi               10.1021/ma050672f
_journal_volume                  38
_journal_year                    2005
_chemical_formula_sum            'C66 H70 N4 O8 Zn3'
_chemical_formula_weight         1243.37
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_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                89.141(2)
_cell_angle_beta                 84.148(2)
_cell_angle_gamma                76.224(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2879(9)
_cell_length_b                   11.5445(9)
_cell_length_c                   25.113(2)
_cell_measurement_reflns_used    5115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.312
_cell_measurement_theta_min      2.441
_cell_volume                     3161.7(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17940
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.66
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_refine_diff_density_max         0.604
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0473
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                7310
_reflns_number_total             12284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma050672fsi20050331_095708.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506428