Two-Dimensional Conjugated Polymer Based on sp2-Carbon Bridged Indacenodithiophene for Efficient Polymer Solar Cells
Guo, Yijing; Li, Miao; Zhou, Yuanyuan; Song, Jinsheng; Bo, Zhishan; Wang, Hua; Macromolecules 50 (2017) 7984–; doi:10.1021/acs.macromol.7b01738

data_1547609
_publ_section_title
;
 Two-Dimensional Conjugated Polymer Based on sp2-Carbon Bridged
 Indacenodithiophene for Efficient Polymer Solar Cells
;
_journal_issue                   20
_journal_name_full               Macromolecules
_journal_page_first              7984
_journal_paper_doi               10.1021/acs.macromol.7b01738
_journal_volume                  50
_journal_year                    2017
_chemical_formula_moiety         'C33 H35 S'
_chemical_formula_sum            'C33 H35 S'
_chemical_formula_weight         463.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                99.556(2)
_cell_angle_beta                 93.199(2)
_cell_angle_gamma                101.959(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9555(9)
_cell_length_b                   11.3673(11)
_cell_length_c                   13.8592(14)
_cell_measurement_reflns_used    2224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.59
_cell_volume                     1355.1(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1858
_diffrn_reflns_av_unetI/netI     0.1418
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7039
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.862
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.8617.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.024(9)
_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'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1825P)^2^+0.0487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2892
_reflns_number_total             4747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b01738_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1547609--1547610.cif.'
_cod_database_code               1547609
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H33 of C33, H27 of C27, H26 of C26, H22 of C22, H20 of
  C20, H15 of C15, H14 of C14, H13 of C13, H12 of C12, H10 of C10, H9 of C9,
  H32 of C32
 At 1.5 times of:
  All C(H,H,H) groups, H2 of C2
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,
 H25B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C20(H20),
 C22(H22), C26(H26), C27(H27), C32(H32), C33(H33)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'