Influence of Solid-State Packing of Dipolar Merocyanine Dyes on Transistor and Solar Cell Performances.
Arjona-Esteban, Alhama; Krumrain, Julian; Liess, Andreas; Stolte, Matthias; Huang, Lizhen; Schmidt, David; Stepanenko, Vladimir; Gsänger, Marcel; Hertel, Dirk; Meerholz, Klaus; Würthner, Frank; Journal of the American Chemical Society 137 (2015) 13524–13534; doi:10.1021/jacs.5b06722

data_4129470
_publ_section_title
;
 Influence of Solid-State Packing of Dipolar Merocyanine Dyes on
 Transistor and Solar Cell Performances.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13524
_journal_page_last               13534
_journal_paper_doi               10.1021/jacs.5b06722
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C25 H19 N3 O S'
_chemical_formula_sum            'C25 H19 N3 O S'
_chemical_formula_weight         409.49
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXS
_atom_sites_solution_secondary   fourier
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.157(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0569(8)
_cell_length_b                   4.7287(2)
_cell_length_c                   24.2655(11)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.34
_cell_measurement_theta_min      4.16
_cell_volume                     2055.78(16)
_computing_cell_refinement       Bruker_SAINT_V8.30C
_computing_data_collection       Bruker_SAINT_V8.30C
_computing_data_reduction        Bruker_SAINT_V8.30C
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    Bruker-SHELXS
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Bruker-Kappa_D8Quest_Photon100_CMOS
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33525
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.442
_diffrn_reflns_theta_min         2.466
_diffrn_source                   Cu-Kalpha_Micro_Source_ImuS
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  .7538
_exptl_absorpt_correction_T_min  .6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.036
_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     272
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.6463P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             4152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06722_si_003.cif
_cod_data_source_block           EL18g
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129470
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2013-2
_shelx_res_checksum              74224
_shelx_hkl_checksum              78604