Structural modulation of internal charge transfer in small molecular donors for organic solar cells
Antoine Leliege; Charles-Henri Le Regent; Magali Allain; Philippe Blanchard; Jean Roncali; Chem.Commun. 48 (2012) 8907–8909; doi:10.1039/c2cc33921h

data_7108242
_publ_section_title
;
 Structural modulation of internal charge transfer in small molecular
 donors for organic solar cells
;
_journal_issue                   71
_journal_name_full               Chem.Commun.
_journal_page_first              8907
_journal_page_last               8909
_journal_paper_doi               10.1039/c2cc33921h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C32 H19 N3 S1'
_chemical_formula_sum            'C32 H19 N3 S'
_chemical_formula_weight         477.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2011-02-21T18:28:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.347(6)
_cell_angle_beta                 95.242(7)
_cell_angle_gamma                100.897(8)
_cell_formula_units_Z            2
_cell_length_a                   6.8928(6)
_cell_length_b                   9.1948(8)
_cell_length_c                   20.413(1)
_cell_measurement_reflns_used    13167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.28
_cell_volume                     1254.24(17)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38182
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.4842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                3742
_reflns_number_total             6586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33921h.txt
_cod_data_source_block           sad
_cod_database_code               7108242