A combined substituent and supramolecular approach for improving the electron donor properties of 1,3-dithiole-2-thione derivatives
Tahir Khan; Joseph J. W. McDouall; Eric J. L. McInnes; Peter J. Skabara; Pierre Frère; Simon J. Coles; Michael B. Hursthouse; J. Mater. Chem. 13 (2003) 2490–2498; doi:10.1039/b307025e

data_7204714
_publ_section_title
;
 A combined substituent and supramolecular approach for improving the
 electron donor properties of 1,3-dithiole-2-thione derivatives
;
_journal_issue                   10
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              2490
_journal_page_last               2498
_journal_paper_doi               10.1039/b307025e
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C27 H20 N2 O5 S3'
_chemical_formula_weight         548.63
_space_group_IT_number           2
_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                76.79(3)
_cell_angle_beta                 83.82(3)
_cell_angle_gamma                89.09(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9335(16)
_cell_length_b                   11.415(2)
_cell_length_c                   14.062(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1232.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18131
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9664
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3078
_reflns_number_total             5515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307025e.txt
_cod_data_source_block           complex_8d.TCNQ
_cod_original_cell_volume        1232.5(4)
_cod_database_code               7204714