Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanediyl)]dibenzoate
Hu, Xiaoming; Yu, Jianghua; Yuan, Limin; Acta Crystallographica Section E 66 (2010) o1675–; doi:10.1107/S1600536810022403

data_2226554
_publ_section_title
;
 Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanediyl)]dibenzoate
;
_journal_coeditor_code           JH2166
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1675
_journal_paper_doi               10.1107/S1600536810022403
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H18 O4 S2'
_chemical_formula_moiety         'C18 H18 O4 S2'
_chemical_formula_sum            'C18 H18 O4 S2'
_chemical_formula_weight         362.44
_chemical_name_systematic
;
Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanediyl)]dibenzoate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 120.662(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.077(3)
_cell_length_b                   5.3913(10)
_cell_length_c                   12.495(2)
_cell_measurement_reflns_used    2178
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.441
_cell_measurement_theta_min      2.718
_cell_volume                     873.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3836
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.150
_refine_ls_abs_structure_details 'Flack (1983), 834 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1948
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0441P)^2^+0.1272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1864
_reflns_number_total             1948
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        873.6(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2226554
_cod_database_fobs_code          2226554