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_7011903
_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            'C20 H17 S4 Sb'
_chemical_formula_weight         507.33
_chemical_name_common            o-Me2TTF-SbPh2
_chemical_name_systematic
; 
3-(diphenylstibino)3',4'-dimethyltetrathiafulvalene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7888(16)
_cell_length_b                   38.875(8)
_cell_length_c                   6.8578(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.62
_cell_volume                     2073.9(7)
_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 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18941
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Faceit, STOE-IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2981
_reflns_number_total             4612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205594p.txt
_cod_data_source_block           ksv1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011903