Dimethyl 2,2'-[butane-1,4-diylbis(sulfanediyl)]dibenzoate
Brito, Iván; Cárdenas, Alejandro; Albanez, Joselyn; Bolte, Michael; López-Rodríguez, Matías; Acta Crystallographica Section E 65 (2009) o2828–o2829; doi:10.1107/S1600536809042846

data_2223959
_publ_section_title
;
 Dimethyl 2,2'-[butane-1,4-diylbis(sulfanediyl)]dibenzoate
;
_journal_coeditor_code           OM2290
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2828
_journal_page_last               o2829
_journal_paper_doi               10.1107/S1600536809042846
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H22 O4 S2'
_chemical_formula_moiety         'C20 H22 O4 S2'
_chemical_formula_sum            'C20 H22 O4 S2'
_chemical_formula_weight         390.5
_chemical_name_systematic
;
Dimethyl 2,2'-[butane-1,4-diylbis(sulfanediyl)]dibenzoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4027(7)
_cell_length_b                   14.2976(11)
_cell_length_c                   17.7396(13)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.4
_cell_volume                     1877.6(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008) and PLATON (Spek, 2003'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8050
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         3.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack (1983), 1430 Friedel pairs'
_refine_ls_abs_structure_Flack   0.27(9)
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.732
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                2244
_reflns_number_total             3437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2290.cif
_cod_data_source_block           I
_cod_database_code               2223959
_cod_database_fobs_code          2223959