5-(<i>o</i>-Chlorophenyl)-1,3-dithia-2,4-diazolylium Hexafluoroarsenate
Clegg, William; Elsegood, Mark R.J.; Banister, Arthur J.; Hibbert, Thomas G.; Acta Crystallographica Section C 53 (1997) 1208–1211; doi:10.1107/S0108270197009165

data_2006459
_publ_section_title
;
 5-(<i>o</i>-Chlorophenyl)-1,3-dithia-2,4-diazolylium
 Hexafluoroarsenate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1208
_journal_page_last               1211
_journal_paper_doi               10.1107/S0108270197009165
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C7 H4 Cl N2 S2) + , [As F6] -'
_chemical_formula_moiety         'C7 H4 Cl N2 S2 +,As F6 -'
_chemical_formula_sum            'C7 H4 As Cl F6 N2 S2'
_chemical_formula_weight         404.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.257(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.760(4)
_cell_length_b                   8.1590(18)
_cell_length_c                   27.156(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      11.03
_cell_volume                     5118.6(17)
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7376
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   'empirical from \y scans (Sheldrick, 1994)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_obs          .0413
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0346P)^2^+35.5110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1154
_refine_ls_wR_factor_obs         .1001
_reflns_number_observed          5057
_reflns_number_total             6660
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bm1156.cif
_cod_data_source_block           ajb41
_cod_original_cell_volume        5118.6(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006459