Multicomponent polymerization: development of a one-pot synthetic route to functional polymers using diyne, N-sulfonyl azide and water/ethanol as reactants
Deng, Haiqin; Han, Ting; Zhao, Engui; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong; Polym. Chem. 7 (2016) 5646–; doi:10.1039/C6PY01337F

data_1543989
_publ_section_title
;
 Multicomponent polymerization: development of a one-pot synthetic route
 to functional polymers using diyne, N-sulfonyl azide and water/ethanol as
 reactants
;
_journal_issue                   36
_journal_name_full               'Polym. Chem.'
_journal_page_first              5646
_journal_paper_doi               10.1039/C6PY01337F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C37 H33 N O3 S'
_chemical_formula_sum            'C37 H33 N O3 S'
_chemical_formula_weight         571.70
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1kkymp
_audit_creation_date             2015-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-14 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.005(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4283(6)
_cell_length_b                   9.6165(2)
_cell_length_c                   19.5792(7)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      74.9610
_cell_measurement_theta_min      4.4500
_cell_volume                     2973.89(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -49.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  120.0000 84

  2 omega  -33.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203  -76.0000 -135.0000 104

  3 omega   23.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000 -180.0000 66

  4 omega   36.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -150.0000 72

  5 omega   36.00  141.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000 -120.0000 105

  6 omega   92.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -60.0000 86

  7 omega   83.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -150.0000 95

  8 omega   41.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   90.0000 51

  9 omega   33.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 51

 10 omega   26.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   90.0000 82

 11 omega   36.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000   60.0000 86

 12 omega   33.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 42

 13 omega -115.00  -11.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000  -30.0000 104
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0714749000
_diffrn_orient_matrix_UB_12      0.1087724000
_diffrn_orient_matrix_UB_13      0.0224558000
_diffrn_orient_matrix_UB_21      0.0158478000
_diffrn_orient_matrix_UB_22      -0.0408481000
_diffrn_orient_matrix_UB_23      -0.0690152000
_diffrn_orient_matrix_UB_31      -0.0644391000
_diffrn_orient_matrix_UB_32      0.1104426000
_diffrn_orient_matrix_UB_33      -0.0475341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15924
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         4.466
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4190
_reflns_number_total             5332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6py01337f2.cif
_cod_data_source_block           TPE-imine
_cod_depositor_comments
'Adding full bibliography for 1543988--1543989.cif.'
_cod_database_code               1543989
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              96457
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-02-12
_olex2_submission_special_instructions 'No special instructions were received'