Three-Component Regio- and Stereoselective Polymerizations toward Functional Chalcogen-Rich Polymers with AIE-Activities.
Gao, Qingqing; Xiong, Ling-Hong; Han, Ting; Qiu, Zijie; He, Xuewen; Sung, Herman H. Y.; Kwok, Ryan T. K.; Williams, Ian D.; Lam, Jacky W. Y.; Tang, Ben Zhong; Journal of the American Chemical Society 141 (2019) 14712–14719; doi:10.1021/jacs.9b06493

data_4127616
_publ_section_title
;
 Three-Component Regio- and Stereoselective Polymerizations toward
 Functional Chalcogen-Rich Polymers with AIE-Activities.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14712
_journal_page_last               14719
_journal_paper_doi               10.1021/jacs.9b06493
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C14 H10 O2 S'
_chemical_formula_sum            'C14 H10 O2 S'
_chemical_formula_weight         242.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.1215(2)
_cell_length_b                   14.9694(2)
_cell_length_c                   28.8591(4)
_cell_measurement_reflns_used    11877
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4540
_cell_measurement_theta_min      5.0100
_cell_volume                     4804.53(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     59.00 107.00   1.00    3.00    --  110.57 -94.00  60.00   48
  2  \w    -68.00  32.00   1.00    2.00    --  -40.20  57.00   0.00  100
  3  \w    -66.00  36.00   1.00    2.00    --  -40.20  37.00 -90.00  102
  4  \w    -72.00  29.00   1.00    2.00    --  -40.20  77.00 120.00  101
  5  \w     73.00 125.00   1.00    3.00    --  110.57 -45.00 120.00   52
  6  \w    108.00 137.00   1.00    3.00    --  110.57 -45.00  60.00   29
  7  \w     80.00 178.00   1.00    3.00    --  110.57  30.00 120.00   98
  8  \w     66.00 149.00   1.00    3.00    --  110.57 178.00   0.00   83
  9  \w     61.00 161.00   1.00    3.00    --  110.57  15.00  60.00  100
 10  \w     51.00 107.00   1.00    3.00    --  110.57 -94.00 150.00   56
 11  \w     37.00 103.00   1.00    3.00    --  110.57 -45.00  60.00   66
 12  \w     38.00  66.00   1.00    3.00    --  110.57 -45.00 120.00   28
 13  \w     32.00 115.00   1.00    3.00    --  110.57-111.00 -30.00   83
 14  \w     38.00 138.00   1.00    3.00    --  110.57 -61.00 -60.00  100
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580171000
_diffrn_orient_matrix_UB_12      -0.0271119000
_diffrn_orient_matrix_UB_13      -0.0463893000
_diffrn_orient_matrix_UB_21      0.1257650000
_diffrn_orient_matrix_UB_22      -0.0152487000
_diffrn_orient_matrix_UB_23      -0.0209555000
_diffrn_orient_matrix_UB_31      -0.0034631000
_diffrn_orient_matrix_UB_32      -0.0981161000
_diffrn_orient_matrix_UB_33      0.0160225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25964
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         5.021
_diffrn_source                   'micro-focus 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    2.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0460P)^2^+2.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3889
_reflns_number_total             4307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06493_si_003.cif
_cod_data_source_block           gao4cult
_cod_database_code               4127616
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.659
_shelx_estimated_absorpt_t_min   0.600
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A),
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A)
;
_shelx_res_checksum              78439
_shelx_hkl_checksum              54539
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.834