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_1557171
_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         'C37 H53 F N2 O2 Zn'
_chemical_formula_sum            'C37 H53 F N2 O2 Zn'
_chemical_formula_weight         642.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-25
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_computing_cell_refinement
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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)
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_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_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
  1 omega  -27.00   11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -57.0000  150.0000 38

  2 omega  -31.00   -4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000   60.0000 27

  3 omega  -78.00  -42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -57.0000  150.0000 36

  4 omega   -3.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   25.0000  -60.0000 68

  5 omega  -77.00  -52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000  -60.0000 25

  6 omega  -61.00  -34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000   30.0000 27

  7 omega  -15.00   85.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -30.0000 100

  8 omega  -14.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   60.0000 89

  9 omega    4.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 37

 10 omega  147.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 29

 11 omega  104.00  130.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  120.0000 26

 12 omega   50.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 26

 13 omega   99.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   30.0000 47

 14 omega   39.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 41

 15 omega   35.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 59

 16 omega   35.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 108

 17 omega  150.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000    0.0000 25

 18 omega   39.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 41

 19 omega   59.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 26

 20 omega   62.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 26

 21 omega   35.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 52

 22 omega   62.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 38

 23 omega   43.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 47

 24 omega   76.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 35

 25 omega   47.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000    0.0000 52
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0710565000
_diffrn_orient_matrix_UB_12      0.0205316000
_diffrn_orient_matrix_UB_13      0.0205817000
_diffrn_orient_matrix_UB_21      -0.0109732000
_diffrn_orient_matrix_UB_22      0.0401166000
_diffrn_orient_matrix_UB_23      0.0464391000
_diffrn_orient_matrix_UB_31      0.0081078000
_diffrn_orient_matrix_UB_32      -0.1252196000
_diffrn_orient_matrix_UB_33      0.0182621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
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_diffrn_reflns_number            32556
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_diffrn_reflns_theta_max         69.737
_diffrn_reflns_theta_min         4.121
_diffrn_source                   'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81965
_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
;
;
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2752
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         13442
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+3.9417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1072
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_reflns_number_gt                11465
_reflns_number_total             13442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma9b02302_si_003.cif
_cod_data_source_block           wujincai_1224
_cod_database_code               1557171
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 97.78
_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), C16(H16A,H16B), C18(H18A,H18B), C53(H53A,H53B), C54(H54A,
 H54B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
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 C40(H40), C42(H42), C58(H58), C60(H60), C71(H71), C73(H73), C74(H74), C75(H75)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
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 H52C), C55(H55A,H55B,H55C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_shelx_res_checksum              93035
_shelx_hkl_checksum              4333
_olex2_submission_special_instructions 'No special instructions were received'