(5<i>E</i>)-2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-iodo-1,3-dithiol-2-ylidene)-1,3-dithiolan-4-one
Ueda, Kazumasa; Yoza, Kenji; Acta Crystallographica Section E 65 (2009) o2920–; doi:10.1107/S1600536809044493

data_2224043
_publ_section_title
(5<i>E</i>)-2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-iodo-1,3-dithiol-2-ylidene)-1,3-dithiolan-4-one
_journal_coeditor_code           TK2559
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2920
_journal_paper_doi               10.1107/S1600536809044493
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H7 I O S8'
_chemical_formula_moiety         'C11 H7 I O S8'
_chemical_formula_sum            'C11 H7 I O S8'
_chemical_formula_weight         538.55
_chemical_name_systematic
;
(5<i>E</i>)-2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-iodo-1,3-
dithiol-2-ylidene)-1,3-dithiolan-4-one
;
_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                90.851(6)
_cell_angle_beta                 105.132(6)
_cell_angle_gamma                118.510(4)
_cell_formula_units_Z            2
_cell_length_a                   8.309(3)
_cell_length_b                   8.344(3)
_cell_length_c                   14.618(7)
_cell_measurement_reflns_used    2153
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.8
_cell_volume                     848.0(6)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2008)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9773
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    2.865
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.055
_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^)+(0.0842P)^2^+3.4063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.153
_refine_ls_wR_factor_ref         0.161
_reflns_number_gt                3065
_reflns_number_total             3820
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2559.cif
_cod_data_source_block           I
_cod_database_code               2224043
_cod_database_fobs_code          2224043