Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport
Zhugayevych, Andriy; Postupna, Olena; Bakus II, Ronald C.; Welch, Gregory C.; Bazan, Guillermo C.; Tretiak, Sergei; The Journal of Physical Chemistry C 117 (2013) 4920–; doi:10.1021/jp310855p

data_1511798
_publ_section_title
;
 Ab Initio Study of a Molecular Crystal for Photovoltaics: Light
 Absorption, Exciton and Charge Carrier Transport
;
_journal_issue                   10
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              4920
_journal_paper_doi               10.1021/jp310855p
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C62 H72 N6 S8 Si'
_chemical_formula_weight         1185.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.575(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.3141(14)
_cell_length_b                   15.2065(5)
_cell_length_c                   10.3691(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6025.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15430
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+17.0748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                4474
_reflns_number_total             6150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp310855p_si_002.cif
_cod_data_source_block           ron112911_g24_0m
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1511798