5-Isopropylidene-1,3-dithiolo[4,5-<i>d</i>][1,3]dithiole-2-thione
Tomura, Masaaki; Yamashita, Yoshiro; Acta Crystallographica Section E 65 (2009) o1050–; doi:10.1107/S160053680901335X

data_2221705
_publ_section_title
;
 5-Isopropylidene-1,3-dithiolo[4,5-<i>d</i>][1,3]dithiole-2-thione
;
_journal_coeditor_code           HG2498
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1050
_journal_paper_doi               10.1107/S160053680901335X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H6 S5'
_chemical_formula_moiety         'C7 H6 S5'
_chemical_formula_sum            'C7 H6 S5'
_chemical_formula_weight         250.47
_chemical_name_systematic
;
5-Isopropylidene-1,3-dithiolo[4,5-<i>d</i>][1,3]dithiole-2-thione
;
_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
_cell_angle_alpha                86.12(3)
_cell_angle_beta                 84.77(3)
_cell_angle_gamma                71.95(2)
_cell_formula_units_Z            2
_cell_length_a                   7.082(6)
_cell_length_b                   7.126(6)
_cell_length_c                   10.534(10)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      29.7235
_cell_measurement_theta_min      3.0092
_cell_volume                     502.9(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1809
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4550
_diffrn_reflns_theta_full        31.11
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.501
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                785
_reflns_number_total             2643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2498.cif
_cod_data_source_block           I
_cod_database_code               2221705
_cod_database_fobs_code          2221705