Aquapyridinesilver(I) 4-amino-2,5-dichlorobenzenesulfonate dihydrate
Shangguan, Shao-Ping; Li, Yu-Jie; Wu, Hua; Acta Crystallographica Section E 63 (2007) m1680–m1680; doi:10.1107/S160053680702329X

data_2213653
_publ_section_title
;
 Aquapyridinesilver(I) 4-amino-2,5-dichlorobenzenesulfonate dihydrate
;
_journal_coeditor_code           AT2291
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1680
_journal_page_last               m1680
_journal_paper_doi               10.1107/S160053680702329X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ag (C5 H5 N) (H2 O)](C6 H4 Cl2 N O3 S), 2H2 O'
_chemical_formula_moiety
'C5 H7 Ag N O 1+,  C6 H4 Cl2 N O3 S 1-, 2(H2 O)'
_chemical_formula_sum            'C11 H15 Ag Cl2 N2 O6 S'
_chemical_formula_weight         482.08
_chemical_name_systematic
;
Aquapyridinesilver(I) 4-amino-2,5-dichlorobenzenesulfonate dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 95.365(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.325(2)
_cell_length_b                   7.6101(13)
_cell_length_c                   12.3466(19)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.7
_cell_volume                     872.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.381
_refine_ls_abs_structure_details 'Flack (1983), 1632 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2001
_reflns_number_total             3963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H15 Ag Cl2 N2 O6 S '
_cod_database_code               2213653
_cod_database_fobs_code          2213653