Poly[(μ~3~-1,1-dioxo-1,2-benzoisothiazole-3-thiolato-κ^3^<i>N</i>:<i>S</i>^3^:<i>S</i>^3^)silver(I)]
Dennehy, Mariana; Quinzani, Oscar V.; Burrow, Robert A.; Acta Crystallographica Section C 63 (2007) m395–m397; doi:10.1107/S0108270107035597

data_2016149
_publ_section_title
Poly[(\m~3~-1,1-dioxo-1,2-benzoisothiazole-3-thiolato-\k^3^<i>N</i>:<i>S</i>^3^:<i>S</i>^3^)silver(I)]
_journal_coeditor_code           GD3125
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m395
_journal_page_last               m397
_journal_paper_doi               10.1107/S0108270107035597
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C7 H4 N O2 S2)]'
_chemical_formula_moiety         'C7 H4 Ag N O2 S2'
_chemical_formula_sum            'C7 H4 Ag N O2 S2'
_chemical_formula_weight         306.10
_chemical_name_systematic
;
Poly[(\m~3~-1,1-dioxo-1,2-benzoisothiazole-3-thiolato-
\k^3^N:S^3^:S^3^)silver(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.695(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8718(6)
_cell_length_b                   8.0615(3)
_cell_length_c                   8.3059(3)
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      3.22
_cell_volume                     846.90(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2, BIS and COSMO (Bruker, 2006)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material
'publCIF (Version 1.5.1c beta; Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 Kappa-APEXII 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14582
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  0.7650
_exptl_absorpt_correction_T_min  0.4127
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'[XPREP (Bruker, 2006) and SADABS (Bruker, 2006)]'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.396
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0289P)^2^+1.4082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                2404
_reflns_number_total             2787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3125.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016149
_cod_database_fobs_code          2016149