Poly[μ~2~-chlorido-(μ~2~-3<i>H</i>^+^-1,3,4-thiadiazolium-2-thiolato-κ^2^<i>S</i>:<i>S</i>)silver(I)]
Wang, Jian-Ge; Qin, Jian-Hua; Hu, Pu-Zhou; Acta Crystallographica Section E 65 (2009) m507–; doi:10.1107/S1600536809012975

data_2221618
_publ_section_title
Poly[\m~2~-chlorido-(\m~2~-3<i>H</i>^+^-1,3,4-thiadiazolium-2-thiolato-\k^2^<i>S</i>:<i>S</i>)silver(I)]
_journal_coeditor_code           CI2771
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m507
_journal_paper_doi               10.1107/S1600536809012975
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag Cl (C2 H2 N2 S2)]'
_chemical_formula_moiety         'C2 H2 Ag Cl N2 S2'
_chemical_formula_sum            'C2 H2 Ag Cl N2 S2'
_chemical_formula_weight         261.50
_chemical_name_systematic
;
Poly[\m~2~-chlorido-(\m~2~-3<i>H</i>^+^-1,3,4-thiadiazolium-2-thiolato-
\k^2^<i>S</i>:<i>S</i>)silver(I)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0316(9)
_cell_length_b                   8.473(2)
_cell_length_c                   18.368(4)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      3.27
_cell_volume                     627.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4169
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.4461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.653
_refine_ls_abs_structure_details 'Flack (1983), 438 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1085
_reflns_number_total             1161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2771.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2221618
_cod_database_fobs_code          2221618