Synthesizing 1,23-C60 Adducts with Improved Efficiency: A Type of Stable and Highly Soluble C60 Derivatives.
Li, Dan; Li, Zong-Jun; He, Fa-Gui; Geng, Chao; Gao, Xiang; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02272

data_4034681
_publ_section_title
;
 Synthesizing 1,23-C60 Adducts with Improved Efficiency: A Type of Stable
 and Highly Soluble C60 Derivatives.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02272
_journal_year                    2019
_chemical_formula_sum            'C79 H30 O8 S2'
_chemical_formula_weight         1171.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.507(2)
_cell_angle_beta                 87.844(2)
_cell_angle_gamma                85.918(2)
_cell_formula_units_Z            4
_cell_length_a                   14.3500(14)
_cell_length_b                   17.5032(17)
_cell_length_c                   20.228(2)
_cell_measurement_reflns_used    2519
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.36
_cell_volume                     4858.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23209
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.185
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_refine_diff_density_max         1.771
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1591
_refine_ls_number_reflns         15092
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.1249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3221
_refine_ls_wR_factor_ref         0.3727
_reflns_number_gt                8200
_reflns_number_total             15092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9b02272_si_002.cif
_cod_data_source_block           c007m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4034681