Regiocontrolled Electrosynthesis of [60]Fullerene Bisadducts: Photovoltaic Performance and Crystal Structures of C60 o-Quinodimethane Bisadducts.
Li, Zong-Jun; Wang, Sisi; Li, Shu-Hui; Sun, Tao; Yang, Wei-Wei; Shoyama, Kazutaka; Nakagawa, Takafumi; Jeon, Il; Yang, Xiaoniu; Matsuo, Yutaka; Gao, Xiang; The Journal of organic chemistry 82 (2017) 8676–8685; doi:10.1021/acs.joc.7b01732

data_4032818
_publ_section_title
;
 Regiocontrolled Electrosynthesis of [60]Fullerene Bisadducts:
 Photovoltaic Performance and Crystal Structures of C60 o-Quinodimethane
 Bisadducts.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8676
_journal_page_last               8685
_journal_paper_doi               10.1021/acs.joc.7b01732
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C79 H16 S6'
_chemical_formula_sum            'C79 H16 S6'
_chemical_formula_weight         1157.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.195(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1580(12)
_cell_length_b                   19.515(2)
_cell_length_c                   23.955(3)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.35
_cell_volume                     4736.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26661
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+1.8395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                5040
_reflns_number_total             8354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b01732_si_002.cif
_cod_data_source_block           cis2_C60(QM)2
_cod_original_cell_volume        4736.0(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4032818