New efficient (thio)acetalized fullerene monoadducts for organic solar cells: characterization based on solubility, mobility balance, and dark current
Mikie, Tsubasa; Saeki, Akinori; Masuda, Hiroyuki; Ikuma, Naohiko; Kokubo, Ken; Seki, Shu; Journal of Materials Chemistry A 3 (2015) 1152–; doi:10.1039/C4TA05965D

data_7235828
_publ_section_title
;
 New efficient (thio)acetalized fullerene monoadducts for organic solar
 cells: characterization based on solubility, mobility balance, and dark
 current
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1152
_journal_paper_doi               10.1039/C4TA05965D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C75 H22 S2'
_chemical_formula_weight         987.05
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.97592(18)
_cell_length_b                   19.8174(4)
_cell_length_c                   20.1513(4)
_cell_measurement_temperature    123(2)
_cell_volume                     3983.85(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66797
_diffrn_reflns_theta_full        71.76
_diffrn_reflns_theta_max         71.76
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.5536
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         7710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                5340
_reflns_number_total             7710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta05965d2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3983.84(13)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7235828