6,7,8,9,10,11,12,13-Octahydro-5<i>H</i>-1,3-dithiole[4,5-<i>b</i>][1,4]dithiacyclotridecine-2-thione
Heshmatpour, Felora; Darviche, Fatemeh; Emdadi, Zeynab; Neumueller, Bernhard; Acta Crystallographica Section E 64 (2008) o402–o402; doi:10.1107/S1600536807068833

data_2217544
_publ_section_title
6,7,8,9,10,11,12,13-Octahydro-5<i>H</i>-1,3-dithiole[4,5-<i>b</i>][1,4]dithiacyclotridecine-2-thione
_journal_coeditor_code           HK2410
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o402
_journal_page_last               o402
_journal_paper_doi               10.1107/S1600536807068833
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H18 S5'
_chemical_formula_moiety         'C12 H18 S5'
_chemical_formula_sum            'C12 H18 S5'
_chemical_formula_weight         322.56
_chemical_name_systematic
;6,7,8,9,10,11,12,13-Octahydro-5H-1,3-dithiole[4,5-b][1,4]dithiacyclotridecine-
2-thione
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5880(10)
_cell_length_b                   13.0670(10)
_cell_length_c                   20.446(2)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      1.85
_cell_volume                     1481.6(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-II diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20411
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;(shape of crystal determined optically; X-RED32 and X-SHAPE; Stoe & Cie,
 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0110P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                1423
_reflns_number_total             2866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2410.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217544
_cod_database_fobs_code          2217544