Poly[[aquatris(μ~3~-hexamethylenetetramine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')tris(<i>p</i>-toluenesulfonato-κ<i>O</i>)trisilver(I)] trihydrate]
Wu, Hua; Shang, Meng-Xiang; ShangGuan, Shao-Ping; Acta Crystallographica Section E 66 (2010) m1665–m1666; doi:10.1107/S1600536810048567

data_2228362
_publ_section_title
;
 Poly[[aquatris(\m~3~-hexamethylenetetramine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')tris(<i>p</i>-toluenesulfonato-\k<i>O</i>)trisilver(I)]
 trihydrate]
;
_journal_coeditor_code           HB5739
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1665
_journal_page_last               m1666
_journal_paper_doi               10.1107/S1600536810048567
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ag3 (C7 H7 O3 S)3 (C6 H12 N4)3 (H2 O)], 3H2 O'
_chemical_formula_moiety         'C39 H59 Ag3 N12 O10 S3, 3(H2 O)'
_chemical_formula_sum            'C39 H65 Ag3 N12 O13 S3'
_chemical_formula_weight         1329.82
_chemical_name_systematic
;
Poly[[aquatris(\m~3~-hexamethylenetetramine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')tris(<i>p</i>-toluenesulfonato-
\k<i>O</i>)trisilver(I)] trihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.657(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3181(5)
_cell_length_b                   10.7028(3)
_cell_length_c                   26.9110(11)
_cell_measurement_reflns_used    11446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      3.0
_cell_volume                     4963.7(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                7890
_reflns_number_total             11446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5739.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228362
_cod_database_fobs_code          2228362