5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-2,2'-bi-1,3-dithiole-4(5<i>H</i>)-thione
Ueda, Kazumasa; Yoza, Kenji; Acta Crystallographica Section E 65 (2009) o2831–; doi:10.1107/S1600536809042573

data_2223704
_publ_section_title
5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-2,2'-bi-1,3-dithiole-4(5<i>H</i>)-thione
_journal_coeditor_code           CV2627
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2831
_journal_paper_doi               10.1107/S1600536809042573
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H6 I2 S9'
_chemical_formula_moiety         'C11 H6 I2 S9'
_chemical_formula_sum            'C11 H6 I2 S9'
_chemical_formula_weight         680.50
_chemical_name_systematic
;
5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-2,2'-bi-1,3-
dithiole-4(5<i>H</i>)-thione
;
_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                 103.544(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.540(7)
_cell_length_b                   5.3543(13)
_cell_length_c                   25.163(6)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.43
_cell_volume                     3869.3(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al</i>., 2006)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10568
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.213
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.2053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.445
_refine_diff_density_min         -2.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+20.8292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3536
_reflns_number_total             4387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2627.cif
_cod_data_source_block           I
_cod_original_cell_volume        3869.2(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223704
_cod_database_fobs_code          2223704