Bis(2,3-dichlorophenyl) disulfide
Osorio-Yáñez, Rebeca Nayely; Crisóstomo-Lucas, Carmela; Santacruz-Juárez, Ericka; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 70 (2014) o529–; doi:10.1107/S1600536814007326

data_2239317
_publ_section_title
;
 Bis(2,3-dichlorophenyl) disulfide
;
_journal_coeditor_code           BX2456
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o529
_journal_paper_doi               10.1107/S1600536814007326
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H6 Cl4 S2'
_chemical_formula_moiety         'C12 H6 Cl4 S2'
_chemical_formula_sum            'C12 H6 Cl4 S2'
_chemical_formula_weight         356.09
_chemical_name_systematic
;
Bis(2,3-dichlorophenyl) disulfide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                91.472(2)
_cell_angle_beta                 91.233(3)
_cell_angle_gamma                114.859(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7149(10)
_cell_length_b                   7.7326(11)
_cell_length_c                   12.748(2)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.75
_cell_volume                     689.37(17)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT  (Bruker, 2012)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
'SHELXTL  (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7044
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         2.905
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.1749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2594
_reflns_number_total             3130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2456sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        689.37(18)
_cod_database_code               2239317
_cod_database_fobs_code          2239317
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.862
_shelx_hkl_checksum              48647
_shelx_res_checksum              44743
_shelxl_version_number           .2013