A second monoclinic polymorph of <i>S</i>-(4-tolyl) 4-toluenethiosulfonate at 150 and 293K
Ferguson, George; Glidewell, Christopher; Low, John Nicolson; Wardell, James L; Acta Crystallographica Section C 56 (2000) 692–694; doi:10.1107/S0108270100003280

data_2011068
_publ_section_title
;
 A second monoclinic polymorph of <i>S</i>-(4-tolyl)
 4-toluenethiosulfonate at 150 and 293K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              692
_journal_page_last               694
_journal_paper_doi               10.1107/S0108270100003280
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H14 O2 S2'
_chemical_formula_sum            'C14 H14 O2 S2'
_chemical_formula_weight         278.37
_chemical_name_systematic
;
S-(4-tolyl) 4-toluenethiosulfonate at 293K
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1322(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3579(7)
_cell_length_b                   6.6176(4)
_cell_length_c                   15.2123(11)
_cell_measurement_reflns_used    2633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.53
_cell_volume                     1343.79(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL97  and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .062
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9656
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .387
_exptl_absorpt_correction_T_max  .981
_exptl_absorpt_correction_T_min  .962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .324
_refine_diff_density_min         -.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      .977
_refine_ls_R_factor_all          .109
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0752P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .148
_reflns_number_gt                1451
_reflns_number_total             2633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1374.cif
_cod_data_source_block           Ib
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011068
_cod_database_fobs_code          2011068