The AsF~6~^{-^} Salt of a 1,2-Dithia-4-azolylium Cation with Sterically Demanding Substituents
Clegg, W.; Elsegood, M. R. J.; Banister, A. J.; Hibbert, T. G.; Acta Crystallographica Section C 52 (1996) 2148–2150; doi:10.1107/S010827019600563X

data_2005324
_publ_section_title
;
 The AsF~6~^{-^} Salt of a 1,2-Dithia-4-azolylium Cation with
 Sterically Demanding Substituents
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2148
_journal_page_last               2150
_journal_paper_doi               10.1107/S010827019600563X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H14 N S2 +, As F6 -'
_chemical_formula_sum            'C16 H14 As F6 N S2'
_chemical_formula_weight         473.32
_chemical_name_systematic
;
 3,5-(o-tolyl)-1,2-dithia-4-azolylium hexafluoroarsenate(V)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.130(6)
_cell_length_b                   12.194(4)
_cell_length_c                   8.461(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      11.82
_cell_volume                     1770.5(11)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device
'Stoe-Siemens diffractometer with Cryostream cooler (Cosier & Glazer, 1986)'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3258
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.22
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type
'empirical \y scans (SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_obs          0.0362
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+3.7990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0971
_refine_ls_wR_factor_obs         0.0940
_reflns_number_observed          1407
_reflns_number_total             1558
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1238.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+3.7990P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+3.7990P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1770.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005324