Self-Assembling Fullerenes for Improved Bulk-Heterojunction Photovoltaic Devices
Robert D. Kennedy; Alexander L. Ayzner; Darcy D. Wanger; Christopher T Day; Merissa Halim; Saeed I. Khan; Sarah H. Tolbert; Benjamin J. Schwartz; Yves Rubin; Journal of the American Chemical Society 130 (2008) 17290–17292; doi:10.1021/ja807627u

data_4108899
_publ_section_title
;
 Self-Assembling Fullerenes for Improved Bulk-Heterojunction Photovoltaic
 Devices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17290
_journal_page_last               17292
_journal_paper_doi               10.1021/ja807627u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C95 H35, C6 H4 Cl2 '
_chemical_formula_sum            'C101 H39 Cl2'
_chemical_formula_weight         1323.22
_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                 93.1690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5493(16)
_cell_length_b                   18.5294(18)
_cell_length_c                   38.904(4)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      3.86
_cell_volume                     11912(2)
_computing_cell_refinement       'Bruker SMART APEX11'
_computing_data_collection       'Bruker SMART APEX11'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            115633
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             5432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1796
_refine_ls_number_reflns         33975
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1260P)^2^+16.3070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                24109
_reflns_number_total             33975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807627u_si_005.cif
_cod_data_source_block           yr1607bs
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4108899