Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.
Umeyama, Tomokazu; Miyata, Tetsushi; Jakowetz, Andreas C.; Shibata, Sho; Kurotobi, Kei; Higashino, Tomohiro; Koganezawa, Tomoyuki; Tsujimoto, Masahiko; Gélinas, Simon; Matsuda, Wakana; Seki, Shu; Friend, Richard H.; Imahori, Hiroshi; Chemical science 8 (2017) 181–188; doi:10.1039/c6sc02950g

data_1543942
_publ_section_title
;
 Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk
 heterojunction polymer solar cells.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              181
_journal_page_last               188
_journal_paper_doi               10.1039/c6sc02950g
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C88 H24 O4'
_chemical_formula_sum            'C88 H24 O4'
_chemical_formula_weight         1145.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-24 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.123(4)
_cell_length_b                   26.123(4)
_cell_length_c                   14.146(2)
_cell_measurement_reflns_used    4992
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      25.2
_cell_volume                     9653(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean \w
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Rigaku XtaLAB P200'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32032
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_min         6.703
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.737
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4483
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.1177
_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^)+(0.4200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4081
_refine_ls_wR_factor_ref         0.4472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3635
_reflns_number_total             4483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc02950g4.cif
_cod_data_source_block           0528mi
_cod_depositor_comments
;Adding full bibliography for 1543941--1543943.cif.

 Adding full bibliography for 1543941--1543943.cif.
;
_cod_original_cell_volume        9653(3)
_cod_database_code               1543942
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-3
_shelx_res_checksum              69143