The π-donor 4,5;4',5'-bis(dioxane-1,4-diyl-2,3-dithio)tetrathiafulvalene
Isabelle Malfant; Laure Vendier; Oleg A. D'Yachenko; Alexander I. Kotov; Acta Crystallographica Section E 62 (2006) o1948–o1950; doi:10.1107/S1600536806007161

data_2209012
_publ_section_title
;
 The \p-donor
 4,5;4',5'-bis(dioxane-1,4-diyl-2,3-dithio)tetrathiafulvalene
;
_journal_coeditor_code           TK2005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1948
_journal_page_last               o1950
_journal_paper_doi               10.1107/S1600536806007161
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H12 O4 S8'
_chemical_formula_moiety         'C14 H12 O4 S8'
_chemical_formula_sum            'C14 H12 O4 S8'
_chemical_formula_weight         500.72
_chemical_name_systematic
;
4,5;4',5'-bis(dioxane-1,4-diyl-2,3-dithio)tetrathiafulvalene
;
_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
_cell_angle_alpha                106.009(11)
_cell_angle_beta                 90.107(12)
_cell_angle_gamma                103.453(12)
_cell_formula_units_Z            2
_cell_length_a                   6.3867(7)
_cell_length_b                   11.0716(13)
_cell_length_c                   14.1462(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.7
_cell_volume                     932.8(2)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.042
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7398
_diffrn_reflns_theta_full        24.1
_diffrn_reflns_theta_max         24.1
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  4
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange--yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                2225
_reflns_number_total             2733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2005.cif
_cod_data_source_block           I
_cod_original_cell_volume        932.78(18)
_cod_database_code               2209012