Butane-1,4-diyl bis(benzenecarbodithioate)
Abe, Daisuke; Sasanuma, Yuji; Acta Crystallographica Section E 69 (2013) o1636–; doi:10.1107/S1600536813027529

data_2238752
_publ_section_title
;
 Butane-1,4-diyl bis(benzenecarbodithioate)
;
_journal_coeditor_code           IS5312
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1636
_journal_paper_doi               10.1107/S1600536813027529
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H18 S4'
_chemical_formula_moiety         'C18 H18 S4'
_chemical_formula_sum            'C18 H18 S4'
_chemical_formula_weight         362.56
_chemical_melting_point          341
_chemical_name_systematic
;
Butane-1,4-diyl bis(benzenecarbodithioate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.805(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0205(6)
_cell_length_b                   7.2535(5)
_cell_length_c                   11.3090(7)
_cell_measurement_reflns_used    5003
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.82
_cell_measurement_theta_min      4.81
_cell_volume                     845.06(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4872
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.14
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.2353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0393P)^2^+1.0478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1468
_reflns_number_total             1480
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5312.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238752