A dithiadiazolylium chloride salt from the reaction of 4-phenyl-1,2,3,5-dithiadiazolyl with gold(I) chloride
Smith, J. Nicholas B.; Rawson, Jeremy M.; Davies, John E.; Acta Crystallographica Section C 55 (1999) 1330–1332; doi:10.1107/S0108270198018022

data_2008762
_publ_section_title
;
 A dithiadiazolylium chloride salt from the reaction of
 4-phenyl-1,2,3,5-dithiadiazolyl with gold(I) chloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1330
_journal_page_last               1332
_journal_paper_doi               10.1107/S0108270198018022
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C7 H5 N2 S2 1+, Cl 1-, 0.5C H2 Cl2'
_chemical_formula_sum            'C7.5 H6 Cl2 N2 S2'
_chemical_formula_weight         259.17
_chemical_name_common            '4-phenyl-1,2,3,5-dithiadiazolylium chloride'
_chemical_name_systematic
;
4-phenyl-1,2,3,5-dithiadiazolylium chloride
;
_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'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.00
_cell_angle_beta                 103.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.119(3)
_cell_length_b                   11.104(4)
_cell_length_c                   7.570(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.10
_cell_volume                     2052.8(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_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  0.080
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2411
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type
'\y scan (Molecular Structure Corporation, 1988)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.389
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9247P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.115
_refine_ls_wR_factor_obs         0.102
_reflns_number_observed          1767
_reflns_number_total             2361
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1280.cif
_cod_data_source_block           CF1280
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9247P] 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^)+(0.0497P)^2^+0.9247P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008762