Solubilizing core modifications on high-performing benzodithiophene-based molecular semiconductors and their influences on film nanostructure and photovoltaic performance
Lee, Calvin J.; Mitchell, Valerie D.; White, Jonathan; Jiao, Xuechen; McNeill, Christopher R.; Subbiah, Jegadesan; Jones, David J.; Journal of Materials Chemistry A 7 (2019) 6312–; doi:10.1039/C9TA00168A

data_7237632
_publ_section_title
;
 Solubilizing core modifications on high-performing benzodithiophene-based
 molecular semiconductors and their influences on film nanostructure and
 photovoltaic performance
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6312
_journal_paper_doi               10.1039/C9TA00168A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C100 H127 N2 O2 S12 Si2'
_chemical_formula_weight         1829.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-30 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                67.14(3)
_cell_angle_beta                 81.00(3)
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_cell_length_b                   17.897(4)
_cell_length_c                   20.430(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      1.1
_cell_volume                     4949(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.664
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710920
_diffrn_reflns_av_R_equivalents  0.0438
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_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83760
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.664
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_diffrn_reflns_theta_max         31.786
_diffrn_reflns_theta_min         1.085
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ORANGE
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_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1954
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.022
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_refine_ls_extinction_coef       0.0234(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         22426
_refine_ls_number_restraints     1551
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1504P)^2^+7.2622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.2895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15002
_reflns_number_total             22426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta00168a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237632
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              89297
_shelx_fab_checksum              27166