HalHal interactions in a series of three isostructural salts of halogenated tetrathiafulvalenes. Contribution of the halogen atoms to the HOMO‒HOMO overlap interactions
Benoît Domercq; Thomas Devic; Marc Fourmigué; Pascale Auban-Senzier; Enric Canadell; J. Mater. Chem. 11 (2001) 1570–1575; doi:10.1039/b100103p

data_7204069
_publ_section_title
;
 HalHal interactions in a series of three isostructural salts of
 halogenated tetrathiafulvalenes. Contribution of the halogen atoms to
 the HOMO--HOMO overlap interactions
;
_journal_issue                   6
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1570
_journal_page_last               1575
_journal_paper_doi               10.1039/b100103p
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         '2(C8H4S6BR2), I3'
_chemical_formula_sum            'C8 H4 Br2 I1.5 S6'
_chemical_formula_weight         642.64
_chemical_name_common            '2(EDT-TTF-BR2), I3'
_chemical_name_systematic
; 
Bis(3,4-dibromo-3',4'-ethylenedithiotetrathiafulvalene)
triiodide
;
_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                95.61(3)
_cell_angle_beta                 99.74(3)
_cell_angle_gamma                103.10(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7796(14)
_cell_length_b                   7.5112(15)
_cell_length_c                   16.117(3)
_cell_measurement_reflns_used    6017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.6
_cell_volume                     779.9(3)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'rotation, phi incr. 1.4'
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7779
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    8.946
_exptl_absorpt_correction_T_max  0.5689
_exptl_absorpt_correction_T_min  0.2375
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, Stoe-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             595
_exptl_crystal_size_max          0.3273
_exptl_crystal_size_mid          0.1155
_exptl_crystal_size_min          0.0674
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0190P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                2182
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100103p.txt
_cod_data_source_block           tde89absm
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C8 H4 Br2 I1.50 S6'
_cod_database_code               7204069