Preparation of multiblock copolymers <i>via</i> step-wise addition of l-lactide and trimethylene carbonate.
Abubekerov, Mark; Wei, Junnian; Swartz, Kevin R.; Xie, Zhixin; Pei, Qibing; Diaconescu, Paula L.; Chemical science 9 (2018) 2168–2178; doi:10.1039/c7sc04507g

data_1548659
_publ_section_title
;
 Preparation of multiblock copolymers <i>via</i> step-wise addition of
 l-lactide and trimethylene carbonate.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2168
_journal_page_last               2178
_journal_paper_doi               10.1039/c7sc04507g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C78 H78 B2 Fe2 N8 O2 P2 Zn2'
_chemical_formula_weight         1485.48
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.648(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.855(4)
_cell_length_b                   9.378(2)
_cell_length_c                   30.742(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.27
_cell_volume                     3912.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0793
_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^)+(0.0879P)^2^+26.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                7205
_reflns_number_total             9416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc04507g2.cif
_cod_data_source_block           pld1506s
_cod_depositor_comments          'Adding full bibliography for 1548659.cif.'
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1548659