SbS and SS interactions in the first neutral and oxidized diphenylstibino (Ph2Sb‒) derivatives of the redox active tetrathiafulvalene (TTF) core
Srinivasan S. Kuduva; Narcis Avarvari; Marc Fourmigué; J. Chem. Soc., Dalton Trans.  (2002) 3686–3690; doi:10.1039/b205594p

data_7011904
_publ_section_title
;
 SbS and SS interactions in the first neutral and oxidized
 diphenylstibino (Ph2Sb--) derivatives of the redox active
 tetrathiafulvalene (TTF) core
;
_journal_issue                   19
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3686
_journal_page_last               3690
_journal_paper_doi               10.1039/b205594p
_journal_year                    2002
_chemical_formula_sum            'C32 H26 S4 Sb2'
_chemical_formula_weight         782.27
_chemical_name_common            o-Me2TTF(SbPh2)2
_chemical_name_systematic
; 
3,4-bis(diphenylstibino)-3',4'-dimethyl tetrathiafulvalene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.526(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.546(4)
_cell_length_b                   6.3151(4)
_cell_length_c                   24.613(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.04
_cell_volume                     6215.3(9)
_computing_cell_refinement       'Select, 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 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi incr. 0.6 deg.'
_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  0.1607
_diffrn_reflns_av_sigmaI/netI    0.1686
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25617
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Faceit, STOE-IPDS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                2466
_reflns_number_total             6151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205594p.txt
_cod_data_source_block           bissb2
_cod_original_cell_volume        6215.4(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011904