Efficient Energy Sensitization of C60 and Application to Organic Photovoltaics
Cong Trinh; Kent O. Kirlikovali; Andrew N. Bartynski; Christopher J. Tassone; Michael F. Toney; George F. Burkhard; Michael D. McGehee; Peter I. Djurovich; Mark E. Thompson; Journal of the American Chemical Society 135 (2013) 11920–11928; doi:10.1021/ja4043356

data_4120256
_publ_contact_author_address
;
University of Southern California
Department of Chemistry
Los Angeles, CA 90089
USA
;
_publ_contact_author_email       congtrin@usc.edu
_publ_contact_author_name        'Cong Trinh'
_publ_contact_author_phone       '+1 (213) 740-4389'
_publ_section_title
;
 Efficient Energy Sensitization of C60 and Application to Organic
 Photovoltaics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11920
_journal_page_last               11928
_journal_paper_doi               10.1021/ja4043356
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C36 H22.25 Cl11.75 N4 Zn'
_chemical_formula_sum            'C36 H22.25 Cl11.75 N4 Zn'
_chemical_formula_weight         992.74
_chemical_name_common            ZCl
_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'
_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           'APEX2 v2010.11-3'
_cell_angle_alpha                90
_cell_angle_beta                 101.4330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4166(4)
_cell_length_b                   23.9579(10)
_cell_length_c                   20.3078(9)
_cell_measurement_reflns_used    9012
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.4613
_cell_measurement_theta_min      2.2159
_cell_volume                     4013.7(3)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.12.2.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96239
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            'metallic intense pink-green'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         12079
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0255P)^2^+3.1788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                10440
_reflns_number_total             12079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4043356_si_002.cif
_cod_data_source_block           I
_cod_database_code               4120256