Beyond PCBM: methoxylated 1,4-bisbenzyl[60]fullerene adducts for efficient organic solar cells
Huang, Shaohua; Zhang, Guangye; Knutson, Nicholas S.; Fontana, Matthew T.; Huber, Rachel C.; Ferreira, Amy S.; Tolbert, Sarah H.; Schwartz, Benjamin J.; Rubin, Yves; Journal of Materials Chemistry A 4 (2016) 416–; doi:10.1039/C5TA07688A

data_7236121
_publ_section_title
;
 Beyond PCBM: methoxylated 1,4-bisbenzyl[60]fullerene adducts for
 efficient organic solar cells
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              416
_journal_paper_doi               10.1039/C5TA07688A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C79 H18 O2 S6'
_chemical_formula_sum            'C79 H18 O2 S6'
_chemical_formula_weight         1191.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                81.7599(14)
_cell_angle_beta                 81.9494(14)
_cell_angle_gamma                73.6137(13)
_cell_formula_units_Z            2
_cell_length_a                   9.9843(11)
_cell_length_b                   12.0891(13)
_cell_length_c                   21.210(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      3.53
_cell_volume                     2417.3(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34106
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.051
_diffrn_reflns_theta_min         3.534
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       rod
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         0.978
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_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13521
_refine_ls_number_restraints     1881
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+5.1149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10758
_reflns_number_total             13521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta07688a2.cif
_cod_data_source_block           yr1305s
_cod_database_code               7236121
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2013-3
_shelx_res_checksum              83245