Influence of Covalent and Noncovalent Backbone Rigidification Strategies on the Aggregation Structures of a Wide-Band-Gap Polymer for Photovoltaic Cells
Li, Sunsun; Zhao, Wenchao; Zhang, Jianqi; Liu, Xiaoyu; Zheng, Zhong; He, Chang; Xu, Bowei; Wei, Zhixiang; Hou, Jianhui; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b04971

data_4003483
_publ_section_title
;
 Influence of Covalent and Noncovalent Backbone Rigidification Strategies
 on the Aggregation Structures of a Wide-Band-Gap Polymer for Photovoltaic
 Cells
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04971
_journal_year                    2020
_chemical_formula_moiety         'C20 H12 F2 O4 S4'
_chemical_formula_sum            'C20 H12 F2 O4 S4'
_chemical_formula_weight         482.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5378(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9984(3)
_cell_length_b                   3.80922(6)
_cell_length_c                   26.9065(4)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      73.8070
_cell_measurement_theta_min      3.2900
_cell_volume                     1930.37(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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      170.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_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     35.00 120.00   0.50    0.60    --   46.95  38.00 -90.00  170
  2  \w     91.00 169.00   0.50    1.00    --  103.25  30.00-180.00  156
  3  \w     81.00 169.00   0.50    1.00    --  103.25  77.00 -30.00  176
  4  \w     81.00 169.00   0.50    1.00    --  103.25  77.00-150.00  176
  5  \w     81.00 169.00   0.50    1.00    --  103.25  77.00 -60.00  176
  6  \w     55.00 119.00   0.50    0.60    --   46.95 157.00-129.00  128
  7  \w     32.00 118.00   0.50    0.60    --   46.95  57.00   0.00  172
  8  \w     28.00 116.00   0.50    1.00    --  103.25 -30.00 -90.00  176
  9  \w     33.00 115.00   0.50    0.60    --   46.95-157.00-165.00  164
 10  \w     33.00 139.00   0.50    1.00    --  103.25-157.00-165.00  212
 11  \w     31.00 109.00   0.50    1.00    --  103.25 -94.00-180.00  156
 12  \w     31.00 109.00   0.50    1.00    --  103.25 -94.00-120.00  156
 13  \w     31.00 109.00   0.50    1.00    --  103.25 -94.00-150.00  156
 14  \w     12.00  91.00   0.50    0.60    --   46.95-119.00 -10.00  158
 15  \w     32.00 118.00   0.50    0.60    --   46.95  57.00  90.00  172
 16  \w     24.00 119.00   0.50    0.60    --   46.95  77.00 150.00  190
 17  \w     24.00 119.00   0.50    0.60    --   46.95  77.00   0.00  190
 18  \w     24.00 119.00   0.50    0.60    --   46.95  77.00  90.00  190
 19  \w     24.00 119.00   0.50    0.60    --   46.95  77.00 -90.00  190
 20  \w   -112.00 -27.00   0.50    1.00    --  -99.00  45.00 -60.00  170
 21  \w   -118.00 -32.00   0.50    0.60    --  -46.95 -57.00-180.00  172
 22  \w   -119.00 -49.00   0.50    0.60    --  -46.95-157.00-165.00  140
 23  \w   -112.00 -24.00   0.50    1.00    --  -99.00  30.00 120.00  176
 24  \w   -115.00 -26.00   0.50    1.00    --  -99.00  61.00  90.00  178
 25  \w   -113.00 -24.00   0.50    1.00    --  -99.00  15.00  30.00  178
 26  \w   -119.00 -71.00   0.50    0.60    --  -46.95-125.00 120.00   96
 27  \w   -119.00 -71.00   0.50    0.60    --  -46.95-125.00 -30.00   96
 28  \w   -168.00 -85.00   0.50    1.00    --  -99.00 -15.00-120.00  166
 29  \w   -168.00 -75.00   0.50    1.00    --  -99.00-119.00 -10.00  186
 30  \w   -168.00 -86.00   0.50    1.00    --  -99.00 -45.00  90.00  164
 31  \w   -168.00 -86.00   0.50    1.00    --  -99.00 -30.00  30.00  164
 32  \w   -138.00 -27.00   0.50    1.00    --  -99.00 157.00-129.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046127000
_diffrn_orient_matrix_UB_12      0.3391603000
_diffrn_orient_matrix_UB_13      0.0305983000
_diffrn_orient_matrix_UB_21      -0.0123026000
_diffrn_orient_matrix_UB_22      0.2140854000
_diffrn_orient_matrix_UB_23      -0.0489448000
_diffrn_orient_matrix_UB_31      -0.0807326000
_diffrn_orient_matrix_UB_32      -0.0520363000
_diffrn_orient_matrix_UB_33      -0.0019741000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.554
_diffrn_reflns_theta_min         3.314
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0552P)^2^+2.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1881
_reflns_number_total             1954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b04971_si_003.cif
_cod_data_source_block           tx931a
_cod_original_cell_volume        1930.37(6)
_cod_database_code               4003483
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHSFO
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
3. Restrained planarity
 C4A, C3A, C2A, C1A, S2A, F1A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C8) = Uanis(C8A)
Uanis(C10) = Uanis(C10A)
Uanis(F1) = Uanis(F1A)
5. Others
 Sof(S1A)=Sof(S2A)=Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=
 Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(F1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C8A)=
 Sof(H8A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(F1)=Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C7A(H7A), C8(H8), C3A(H3A), C8A(H8A)
6.b Idealised Me refined as rotating group:
 C10A(H10D,H10E,H10F), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              89003
_shelx_hkl_checksum              26054
_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 1.392
_oxdiff_exptl_absorpt_empirical_full_min 0.732