Isoselective ring-opening polymerization of rac-lactide initiated by achiral heteroscorpionate zwitterionic zinc complexes
Zehuai Mou; Bo Liu; Meiyan Wang; Hongyan Xie; Ping Li; Lei Li; Shihui Li; Dongmei Cui; Chem.Commun. 50 (2014) 11411–; doi:10.1039/C4cc05033A

data_7115660
_publ_section_title
;
 Isoselective ring-opening polymerization of rac-lactide initiated by
 achiral heteroscorpionate zwitterionic zinc complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11411
_journal_paper_doi               10.1039/C4cc05033A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C33 H37 Cl K0 Li0 N5 O P Zn'
_chemical_formula_weight         651.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.0880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4797(9)
_cell_length_b                   10.8889(6)
_cell_length_c                   20.9293(13)
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.35
_cell_volume                     3248.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19839
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0566P)^2^+0.6602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                5013
_reflns_number_total             6403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05033a2.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7115660