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_7236122
_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         'C78 H22 O4, C S2'
_chemical_formula_sum            'C79 H22 O4 S2'
_chemical_formula_weight         1099.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-09-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.007(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5676(11)
_cell_length_b                   10.4737(5)
_cell_length_c                   19.3379(10)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.21
_cell_measurement_theta_min      4.65
_cell_volume                     4570.1(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014'
_computing_data_collection       'Bruker Apex2, 2014.3-0'
_computing_data_reduction        'SAINT V8.34AB (Bruker AXS Inc., 2014'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II Duo CCD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1668
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14135
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         1.958
_diffrn_source                   'I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs-V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00103(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         14135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+6.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8453
_reflns_number_total             14135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta07688a2.cif
_cod_data_source_block           yr1412-twin5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236122
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2014-3
_shelx_res_checksum              94818