Poly[diaquabis(μ~3~-hexamethylenetetramine)[μ~2~-2,2'-(piperazine-1,4-diyl)bis(ethanesulfonato)]disilver(I)]: a three-dimensional pillared-layer framework encapsulating a water chain of (H~2~O)~12~ clusters
Guo, Peng; Wang, Jing; Pan, Dao-cheng; Xu, Guo-Hai; Acta Crystallographica Section C 66 (2010) m266–m268; doi:10.1107/S0108270110032609

data_2017856
_publ_section_title
;
 Poly[diaquabis(\m~3~-hexamethylenetetramine)[\m~2~-2,2'-(piperazine-1,4-diyl)bis(ethanesulfonato)]disilver(I)]:
 a three-dimensional pillared-layer framework encapsulating a water chain
 of (H~2~O)~12~ clusters
;
_journal_coeditor_code           SF3135
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m266
_journal_page_last               m268
_journal_paper_doi               10.1107/S0108270110032609
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ag2 (C8 H16 N2 O6 S2) (C6 H12 N4)2 (H2 O1)2], 12H2 O1'
_chemical_formula_moiety         'C20 H44 Ag2 N10 O8 S2, 12(H2 O)'
_chemical_formula_sum            'C20 H68 Ag2 N10 O20 S2'
_chemical_formula_weight         1048.70
_chemical_name_systematic
;
Poly[diaquabis(\m~3~-hexamethylenetetramine)[\m~2~-2,2'-(piperazine-1,4-
diyl)bis(ethanesulfonato)]disilver(I)]
;
_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                 93.7700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3902(3)
_cell_length_b                   31.1619(14)
_cell_length_c                   10.5428(5)
_cell_measurement_reflns_used    5910
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      26.0760
_cell_measurement_theta_min      2.6145
_cell_volume                     2094.85(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      165(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\w scan'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11631
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0487P)^2^+0.0910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                3382
_reflns_number_total             4128
_reflns_threshold_expression     2\s(I)
_cod_data_source_file            sf3135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017856