<i>rac</i>-1-[(2-Methoxyethyl)sulfanyl]-2-[(2-methoxyethyl)sulfinyl]benzene and its PdCl~2~ complex
Traeger, J.; Kelling, A.; Schilde, U.; Holdt, H.-J.; Acta Crystallographica Section C 68 (2012) m238–m241; doi:10.1107/S0108270112032192

data_2018620
_publ_section_title
;
 <i>rac</i>-1-[(2-Methoxyethyl)sulfanyl]-2-[(2-methoxyethyl)sulfinyl]benzene
 and its PdCl~2~ complex
;
_journal_coeditor_code           FA3283
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m238
_journal_page_last               m241
_journal_paper_doi               10.1107/S0108270112032192
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H18 O3 S2'
_chemical_formula_moiety         'C12 H18 O3 S2'
_chemical_formula_sum            'C12 H18 O3 S2'
_chemical_formula_weight         274.38
_chemical_melting_point_gt       313
_chemical_melting_point_lt       314
_chemical_name_systematic
;
<i>rac</i>-1-[(2-methoxyethyl)sulfanyl]-2-[(2-methoxyethyl)sulfinyl]benzene
;
_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                 111.044(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6089(9)
_cell_length_b                   6.7055(2)
_cell_length_c                   14.2492(8)
_cell_measurement_reflns_used    18173
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.66
_cell_volume                     1391.93(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2011)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2011)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) based on ORTEPIII
(Burnett & Johnson, 1996)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scan, \D\w = 1\%'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.191
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0349P)^2^+0.3882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2154
_reflns_number_total             2444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3283.cif
_cod_data_source_block           I
_cod_original_cell_volume        1391.93(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018620
_cod_database_fobs_code          2018620