<i>cyclo</i>-Bis[2-methylsulfanyl-6-([1,3,4]thiadiazol-2-ylsulfanylmethyl)pyridinium] diperchlorate
Chan, Kannie Wai Yan; Yang, Chi; Szeto, Lap; Acta Crystallographica Section E 58 (2002) o1277–o1279; doi:10.1107/S1600536802019050

data_2201407
_publ_section_title
;<i>cyclo</i>-Bis[2-methylsulfanyl-6-([1,3,4]thiadiazol-2-ylsulfanylmethyl)pyridinium]
 diperchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1277
_journal_page_last               o1279
_journal_paper_doi               10.1107/S1600536802019050
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C18 H16 N6 S6 2+, 2Cl O4 2-'
_chemical_formula_moiety         'C18 H16 N6 S6 2+, 2Cl O4 2-'
_chemical_formula_sum            'C18 H16 Cl2 N6 O8 S6'
_chemical_formula_weight         707.69
_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           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.79(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.311(3)
_cell_length_b                   14.700(2)
_cell_length_c                   15.205(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      14
_cell_measurement_theta_min      2.5
_cell_volume                     2719.4(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      301.2
_diffrn_measured_fraction_theta_full 25
_diffrn_measured_fraction_theta_max 25
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2629
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       5.8529
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w = 1/[(\s)^2^(Fo)+(p/2)^2^(Fo)^2^] p = 0.016'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                2399
_reflns_number_total             2399
_reflns_threshold_expression     I>0
_cod_data_source_file            ci6171.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2719.2(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201407
_cod_database_fobs_code          2201407