A General Protocol for the Polycondensation of Thienyl N-Methyliminodiacetic Acid Boronate Esters To Form High Molecular Weight Copolymers.
Carrillo, Josue Ayuso; Turner, Michael L.; Ingleson, Michael J.; Journal of the American Chemical Society 138 (2016) 13361–13368; doi:10.1021/jacs.6b07666

data_4130869
_publ_section_title
;
 A General Protocol for the Polycondensation of Thienyl
 N-Methyliminodiacetic Acid Boronate Esters To Form High Molecular Weight
 Copolymers.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13361
_journal_page_last               13368
_journal_paper_doi               10.1021/jacs.6b07666
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C28 H14 B2 N2 O8 S2'
_chemical_formula_weight         592.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1'
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'Tue Jul 14 02:58:49 2015'
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CrysAlisPro, Agilent Technologies,
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_cell_measurement_reflns_used    1419
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_diffrn_ambient_environment      N~2~
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;
  1 omega  -92.00  -34.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  178.0000    0.0000 58

  2 omega   -5.00   48.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601   37.0000 -120.0000 53

  3 omega   40.00   95.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601 -178.0000    0.0000 55

  4 omega   34.00   90.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601 -178.0000   90.0000 56

  5 omega   43.00   69.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601 -178.0000  150.0000 26

  6 omega   43.00   69.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601 -178.0000  -60.0000 26

;
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_diffrn_orient_matrix_UB_11      0.0056184000
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_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
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(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.956
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_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
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_refine_ls_abs_structure_details
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 Flack x determined using 545 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       0.0031(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     673
_refine_ls_number_reflns         12113
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.3032
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          3.033
_refine_ls_shift/su_mean         0.231
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3935
_reflns_number_total             12113
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4130869
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