NIR-Absorbing Merocyanine Dyes for BHJ Solar Cells
Zitzler-Kunkel, André; Lenze, Martin R.; Kronenberg, Nils M.; Krause, Ana-Maria; Stolte, Matthias; Meerholz, Klaus; Würthner, Frank; Chemistry of Materials 26 (2014) 4856–; doi:10.1021/cm502302s

data_4002042
_publ_section_title
;
 NIR-Absorbing Merocyanine Dyes for BHJ Solar Cells
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4856
_journal_paper_doi               10.1021/cm502302s
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'C27 H31 N3 O2 S'
_chemical_formula_sum            'C27 H31 N3 O2 S'
_chemical_formula_weight         461.61
_chemical_name_systematic
;
 1-Benzyl-(5-dibutylamino-thiophene-2-yl-methylene)-4-methyl-2,6-dioxo-
1,2,5,6-tetrahydropyridine-3-carbonitrile

;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.664(5)
_cell_angle_beta                 102.114(6)
_cell_angle_gamma                96.172(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1665(12)
_cell_length_b                   11.6460(16)
_cell_length_c                   13.6587(19)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.47
_cell_measurement_theta_min      3.51
_cell_volume                     1189.6(3)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Bruker_D8Quest_Kappa_Photon100
_diffrn_measurement_method       omega_and_phi_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.656
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'Cu-Microsource ImuSCu'
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4269
_reflns_number_total             4685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CCDC_1007699(5).cif
_cod_data_source_block           041_AZ121b_AMK
_cod_depositor_comments
'Adding full bibliography for 4002040--4002042.cif.'
_cod_database_code               4002042
_shelxl_version_number           2013-4
_shelx_res_checksum              27615
_shelx_hkl_checksum              26491