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_1547610
_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         '2(C32 H37 S)'
_chemical_formula_sum            'C64 H74 S2'
_chemical_formula_weight         907.35
_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             2017-05-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                106.712(5)
_cell_angle_beta                 93.358(5)
_cell_angle_gamma                107.192(5)
_cell_formula_units_Z            2
_cell_length_a                   10.640(3)
_cell_length_b                   15.198(4)
_cell_length_c                   18.576(6)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.32
_cell_volume                     2714.4(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13990
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.029
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1133
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5195
_reflns_number_total             9546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b01738_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1547609--1547610.cif.'
_cod_original_cell_volume        2714.5(13)
_cod_database_code               1547610
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.945
_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. Restrained distances
 C50-C51 = C62-C63 = C63-C64 = C29-C30 = C19-C20
 1.53 with sigma of 0.01
 C51-C52 = C49-C50 = C28-C29
 1.53 with sigma of 0.01
3. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50, C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Uiso: C20(0.1493) C30(0.1822) C31(0.18389) C32(0.19185) C50(0.1453)
 C51(0.1636) C52(0.16544) C62(0.17378) C63(0.21821) C64(0.18896)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B)
6.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C52(H52A,H52B,H52C), C64(H64A,H64B,H64C)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C22(H22),
 C23(H23), C25(H25), C26(H26), C33(H33), C34(H34), C39(H39), C42(H42), C43(H43),
  C45(H45), C46(H46), C54(H54), C55(H55), C57(H57), C58(H58)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'