Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA
García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section B 67 (2011) 244–249; doi:10.1107/S0108768111015801

data_2104962
_publ_section_title
;
 Intermolecular interactions and charge transfer in the 2:1
 tetrathiafulvalene bromanil complex, (TTF)~2~-BA
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              244
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768111015801
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2(C6 H4 S4),( C6 Br4 O2)'
_chemical_formula_moiety         '2(C6 H4 S4),(C6 Br4 O2)'
_chemical_formula_structural     '(C6 H4 S4)2,(C6 Br4 O2)'
_chemical_formula_sum            'C18 H8 Br4 O2 S8'
_chemical_formula_weight         832.40
_chemical_name_common            'bis-tetrathiafulvalene p-bromanil'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.434(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2781(9)
_cell_length_b                   11.5982(8)
_cell_length_c                   11.0418(9)
_cell_measurement_reflns_used    51302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      3.36
_cell_volume                     1233.44(18)
_computing_cell_refinement       'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998) '
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Xcalibur-Saphire2
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51302
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    7.221
_exptl_absorpt_correction_T_max  0.282
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Absorb, (DeTitta, 1985)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0599P)^2^+0.3946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3905
_reflns_number_total             3972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gw5013.cif
_cod_data_source_block           100K
_cod_original_cell_volume        1233.44(17)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'p 21/n '
_cod_database_code               2104962
_cod_database_fobs_code          2104962