Dimethylphenylsulfonium trifluoromethanesulfonate and methyldiphenylsulfonium trifluoromethanesulfonate
Schulze-Matthäi, Kerstin; Bendig, Jürgen; Neubauer, Petra; Ziemer, Burkhard; Acta Crystallographica Section C 56 (2000) e257–e258; doi:10.1107/S0108270100006077

data_2011036
_publ_section_title
;
 Dimethylphenylsulfonium trifluoromethanesulfonate and
 methyldiphenylsulfonium trifluoromethanesulfonate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e257
_journal_page_last               e258
_journal_paper_doi               10.1107/S0108270100006077
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C13 H13 S 1+, C F3 S O3 1-'
_chemical_formula_moiety         'C13 H13 S 1+, F3 C S O3 1-'
_chemical_formula_sum            'C14 H13 F3 O3 S2'
_chemical_formula_weight         350.36
_chemical_melting_point          370.0(10)
_chemical_name_systematic
;
 Methyldiphenylsulfonium trifluoromethansulfonate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.552(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5122(13)
_cell_length_b                   9.0284(6)
_cell_length_c                   15.3932(14)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.1
_cell_volume                     1594.0(3)
_computing_cell_refinement       STADI4-1.06
_computing_data_collection       'STADI4-1.06 (Stoe & Cie, 1997)'
_computing_data_reduction        'XRED-1.07 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XSTEP-2.18 (Stoe, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method
'2\q/\w scan, ratio = 1.0, width (\w) = 1.35-1.5\%'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .0242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5742
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .373
_exptl_absorpt_correction_T_max  .836
_exptl_absorpt_correction_T_min  .712
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_absorpt_process_details
;
 see publ_section_exptl_prep
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          .98
_exptl_crystal_size_mid          .76
_exptl_crystal_size_min          .50
_refine_diff_density_max         .439
_refine_diff_density_min         -.367
_refine_ls_extinction_coef       .0108(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.6612P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .082
_reflns_number_gt                3137
_reflns_number_total             3480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0284.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1594.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011036
_cod_database_fobs_code          2011036