(2-Amino-4,5-dimethylbenzenesulfonato-κ<i>N</i>)aquasilver(I) monohydrate
Li, Yu-Jie; Li, Shi-Hua; Dong, Xian-Wu; Acta Crystallographica Section E 63 (2007) m2695–m2695; doi:10.1107/S1600536807047897

data_2215933
_publ_section_title
;
 (2-Amino-4,5-dimethylbenzenesulfonato-\k<i>N</i>)aquasilver(I)
 monohydrate
;
_journal_coeditor_code           HB2561
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2695
_journal_page_last               m2695
_journal_paper_doi               10.1107/S1600536807047897
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C8 H10 N O3 S) (H2 O)] , H2 O'
_chemical_formula_moiety         'C8 H12 Ag N O4 S , H2 O'
_chemical_formula_sum            'C8 H14 Ag N O5 S'
_chemical_formula_weight         344.13
_chemical_name_systematic
;
(2-Amino-4,5-dimethylbenzenesulfonato-\kN)aquasilver(I) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                78.889(4)
_cell_angle_beta                 85.746(7)
_cell_angle_gamma                87.754(4)
_cell_formula_units_Z            2
_cell_length_a                   6.555(5)
_cell_length_b                   7.626(6)
_cell_length_c                   12.1290(11)
_cell_measurement_reflns_used    2584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     593.1(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4856
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0587P)^2^+0.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2277
_reflns_number_total             2584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2561.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2215933
_cod_database_fobs_code          2215933