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_4108897
_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 H34,C H Cl3'
_chemical_formula_sum            'C96 H35 Cl3'
_chemical_formula_weight         1294.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.298(5)
_cell_length_b                   17.955(5)
_cell_length_c                   17.352(5)
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      3.86
_cell_volume                     5701(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w and phi 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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49578
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.8906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1049P)^2^+9.8545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                4885
_reflns_number_total             7277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807627u_si_003.cif
_cod_data_source_block           yr406s
_cod_database_code               4108897