Stereoselective polymerization of rac-lactide catalyzed by zwitterionic calcium complexes
Liu, Na; Liu, Doudou; Liu, Bo; Zhang, Hao; Cui, Dongmei; Polymer Chemistry 12 (2021) 1518–1525; doi:10.1039/D0PY01397H

data_1559800
_publ_section_title
;
 Stereoselective polymerization of rac-lactide catalyzed by zwitterionic
 calcium complexes
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1518
_journal_page_last               1525
_journal_paper_doi               10.1039/D0PY01397H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C47 H55 Ca N6 O3 P Si2'
_chemical_formula_weight         879.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2020-12-14 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.4190(10)
_cell_angle_beta                 100.8310(10)
_cell_angle_gamma                95.1520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2638(9)
_cell_length_b                   12.9788(10)
_cell_length_c                   17.8234(14)
_cell_measurement_temperature    184.5(2)
_cell_volume                     2541.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      184.5(2)
_diffrn_measured_fraction_theta_full 0.632
_diffrn_measured_fraction_theta_max 0.632
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8199
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0811
_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^)+(0.1265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                3552
_reflns_number_total             5661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py01397h2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559799--1559800.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1559800