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_4002041
_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         'C29 H33 N3 O2 S'
_chemical_formula_sum            'C29 H33 N3 O2 S'
_chemical_formula_weight         487.64
_chemical_name_systematic
;
(Z)-1-Benzyl-5-[(E)-3-(5-dibutylamino-thiophene-2-yl)-allylidene]-
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                98.914(2)
_cell_angle_beta                 103.321(2)
_cell_angle_gamma                93.110(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4959(4)
_cell_length_b                   10.8732(5)
_cell_length_c                   14.5478(6)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.63
_cell_measurement_theta_min      3.17
_cell_volume                     1286.27(10)
_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 0.987
_diffrn_measured_fraction_theta_max 0.943
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16404
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.275
_diffrn_reflns_theta_min         3.169
_diffrn_source                   ImuS_microsource_with_mirror
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  .7537
_exptl_absorpt_correction_T_min  .6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0471P)^2^+0.4248P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4511
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CCDC_1007698(1).cif
_cod_data_source_block           037_AZ169ds_CB
_cod_depositor_comments
'Adding full bibliography for 4002040--4002042.cif.'
_cod_database_code               4002041
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2013-2
_shelx_res_checksum              75232
_shelx_hkl_checksum              51918