A Paradigmatic Change: Linking Fullerenes to Electron Acceptors
Lai Feng; Marc Rudolf; Silke Wolfrum; Anna Troeger; Zdenek Slanina; Takeshi Akasaka; Shigeru Nagase; Nazario Martín; Tayebeh Ameri; Christoph J. Brabec; Dirk M. Guldi; Journal of the American Chemical Society 134 (2012) 12190–12197; doi:10.1021/ja3039695

data_4118336
_publ_section_title
;
 A Paradigmatic Change: Linking Fullerenes to Electron Acceptors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12190
_journal_page_last               12197
_journal_paper_doi               10.1021/ja3039695
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C92 H14 La2 O2, 2(C S2)'
_chemical_formula_sum            'C94 H14 La2 O2 S4'
_chemical_formula_weight         1581.11
_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                90.000(5)
_cell_angle_beta                 99.129(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.612(5)
_cell_length_b                   11.033(5)
_cell_length_c                   33.094(5)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      55.51
_cell_measurement_theta_min      6.01
_cell_volume                     5268(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            42784
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_description       chip
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.204
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         11955
_refine_ls_number_restraints     683
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+32.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2335
_reflns_number_gt                9576
_reflns_number_total             11955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3039695_si_002.cif
_cod_data_source_block           080707-03
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4118336