Weak Lewis Pairs as Catalysts for Highly Isoselective Ring-Opening Polymerization of Epimerically Labile rac-O-Carboxyanhydride of Mandelic Acid
Jiang, Jinxing; Cui, Yaqin; Lu, Yaguang; Zhang, Bin; Pan, Xiaobo; Wu, Jincai; Macromolecules  (2020) –; doi:10.1021/acs.macromol.9b02302

data_1557172
_publ_section_title
;
 Weak Lewis Pairs as Catalysts for Highly Isoselective Ring-Opening
 Polymerization of Epimerically Labile rac-O-Carboxyanhydride of Mandelic
 Acid
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.9b02302
_journal_year                    2020
_chemical_formula_moiety         'C36 H51 F N2 O2 Zn'
_chemical_formula_sum            'C36 H51 F N2 O2 Zn'
_chemical_formula_weight         628.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-03
_audit_creation_method
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Olex2 1.2
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_cell_angle_alpha                90
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_cell_length_a                   15.3766(2)
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_cell_length_c                   13.5710(3)
_cell_measurement_reflns_used    6156
_cell_measurement_temperature    292.7(2)
_cell_measurement_theta_max      69.7830
_cell_measurement_theta_min      6.4270
_cell_volume                     3551.32(11)
_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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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)'
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_diffrn_ambient_temperature      292.7(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
  1 omega  -78.00  -51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000 -120.0000 27

  2 omega  -83.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000 -180.0000 48

  3 omega  -11.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   50.0000   60.0000 58

  4 omega   32.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 91

  5 omega  -11.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  120.0000 72

  6 omega  150.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 27

  7 omega   35.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 72

  8 omega   38.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 52

  9 omega   53.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 26

 10 omega   40.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 51

 11 omega   99.00  161.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 62

 12 omega  110.00  136.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 26

 13 omega  153.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 25

 14 omega   37.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 36

 15 omega   55.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 25

 16 omega   35.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 57

 17 omega   44.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   90.0000 88

 18 omega   35.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 56

 19 omega  103.00  129.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 26

 20 omega   76.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 68
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0213663000
_diffrn_orient_matrix_UB_12      -0.0545806000
_diffrn_orient_matrix_UB_13      -0.0917949000
_diffrn_orient_matrix_UB_21      0.0287001000
_diffrn_orient_matrix_UB_22      0.0611969000
_diffrn_orient_matrix_UB_23      -0.0661512000
_diffrn_orient_matrix_UB_31      0.0975113000
_diffrn_orient_matrix_UB_32      -0.0299928000
_diffrn_orient_matrix_UB_33      0.0321723000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14871
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.781
_diffrn_reflns_theta_min         3.893
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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.
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_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1344
_refine_diff_density_max         0.799
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_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+1.1762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
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_reflns_number_gt                5566
_reflns_number_total             6394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma9b02302_si_002.cif
_cod_data_source_block           wujc_0103
_cod_original_cell_volume        3551.30(11)
_cod_database_code               1557172
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 96.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C21(H21), C23(H23), C32(H32), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C)
;
_shelx_res_checksum              66056
_shelx_hkl_checksum              93551
_olex2_date_sample_data_collection 2019-01-03
_olex2_submission_special_instructions 'No special instructions were received'