A compactly fused pi-conjugated tetrathiafulvalene-perylenediimide donor-acceptor dyad.
Jaggi, Michael; Blum, Carmen; Dupont, Nathalie; Grilj, Jakob; Liu, Shi-Xia; Hauser, Jürg; Hauser, Andreas; Decurtins, Silvio; Organic letters 11 (2009) 3096–3099; doi:10.1021/ol901186n

data_1504022
_publ_section_title
;
 A compactly fused pi-conjugated tetrathiafulvalene-perylenediimide
 donor-acceptor dyad.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3096
_journal_page_last               3099
_journal_paper_doi               10.1021/ol901186n
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C57 H59 N3 O3 S6'
_chemical_formula_sum            'C57 H59 N3 O3 S6'
_chemical_formula_weight         1026.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                86.3450(10)
_cell_angle_beta                 84.7290(10)
_cell_angle_gamma                81.1280(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4516(2)
_cell_length_b                   11.3700(2)
_cell_length_c                   24.6642(5)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.705
_cell_measurement_theta_min      2.275
_cell_volume                     2604.43(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'BRUKER APEXII CCD area-detector diffractometer '
_diffrn_measurement_method       'rotation method'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60820
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008-1 (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10645
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+2.8916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                6494
_reflns_number_total             10645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901186n_si_001.cif
_cod_data_source_block           mj069d12b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504022