Isoselective mechanism of the ring-opening polymerization of rac-lactide catalyzed by chiral potassium binolates
Cui, Yaqin; Chen, Changjuan; Sun, Yangyang; Wu, Jincai; Pan, Xiaobo; Inorganic Chemistry Frontiers 4 (2017) 261–; doi:10.1039/C6QI00449K

data_4349588
_publ_section_title
;
 Isoselective mechanism of the ring-opening polymerization of rac-lactide
 catalyzed by chiral potassium binolates
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              261
_journal_paper_doi               10.1039/C6QI00449K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C32 H37 K O8'
_chemical_formula_sum            'C32 H37 K O8'
_chemical_formula_weight         588.72
_chemical_name_systematic        cyq1
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-31 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.877(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1133(4)
_cell_length_b                   18.7948(10)
_cell_length_c                   19.0856(10)
_cell_measurement_reflns_used    1393
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.3470
_cell_measurement_theta_min      4.1160
_cell_volume                     2875.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details
;
  1 omega   35.00   80.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000 -120.0000 45

  2 omega  -42.00   40.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000  -90.0000 82

  3 omega  -19.00   12.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -38.0000 -180.0000 31

  4 omega  -40.00   41.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000    0.0000 81
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0764819000
_diffrn_orient_matrix_UB_12      0.0186238000
_diffrn_orient_matrix_UB_13      -0.0085230000
_diffrn_orient_matrix_UB_21      0.0008206000
_diffrn_orient_matrix_UB_22      0.0077011000
_diffrn_orient_matrix_UB_23      0.0364295000
_diffrn_orient_matrix_UB_31      0.0444285000
_diffrn_orient_matrix_UB_32      0.0319320000
_diffrn_orient_matrix_UB_33      -0.0038012000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0373P)^2^+0.6202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2273
_reflns_number_total             3285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00449k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2875.4(3)
_cod_database_code               4349588
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C11(H11A,H11B), C12(H12A,
 H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8)
;
_olex2_date_sample_data_collection 2015-01-28
_olex2_submission_special_instructions 'No special instructions were received'