<i>S</i>,<i>S</i>'-Butane-1,4-diyl bis(benzenecarbothioate)
Abe, Daisuke; Sasanuma, Yuji; Acta Crystallographica Section E 69 (2013) o1612–; doi:10.1107/S1600536813026822

data_2238749
_publ_section_title
;
 <i>S</i>,<i>S</i>'-Butane-1,4-diyl bis(benzenecarbothioate)
;
_journal_coeditor_code           IS5305
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1612
_journal_paper_doi               10.1107/S1600536813026822
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H18 O2 S2'
_chemical_formula_moiety         'C18 H18 O2 S2'
_chemical_formula_sum            'C18 H18 O2 S2'
_chemical_formula_weight         330.44
_chemical_melting_point          323
_chemical_name_systematic
;
<i>S</i>,<i>S</i>'-Butane-1,4-diyl bis(benzenecarbothioate)
;
_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                 106.8970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2230(14)
_cell_length_b                   4.8903(5)
_cell_length_c                   13.2638(15)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      3.15
_cell_volume                     820.67(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4326
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0413P)^2^+0.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1626
_reflns_number_total             1845
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5305.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238749