<i>catena</i>-Poly[[[aqua(pyridine-4-carboxylato-κ<i>N</i>)silver(I)]-μ-hexamethylenetetraamine-κ^2^<i>N</i>:<i>N</i>'] dihydrate]
Sun, Dajun; Han, Liying; Zang, Hu; Acta Crystallographica Section E 67 (2011) m47–; doi:10.1107/S1600536810050452

data_2228752
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(pyridine-4-carboxylato-\k<i>N</i>)silver(I)]-\m-hexamethylenetetraamine-\k^2^<i>N</i>:<i>N</i>']
 dihydrate]
;
_journal_coeditor_code           HY2384
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m47
_journal_paper_doi               10.1107/S1600536810050452
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag (C6 H4 N O2) (C6 H12 N4) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C12 H18 Ag N5 O3, 2(H2 O)'
_chemical_formula_sum            'C12 H22 Ag N5 O5'
_chemical_formula_weight         424.22
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(pyridine-4-carboxylato-\k<i>N</i>)silver(I)]-
\m-hexamethylenetetraamine-\k^2^<i>N</i>:<i>N</i>'] dihydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8271(5)
_cell_length_b                   13.2122(5)
_cell_length_c                   10.2560(4)
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      3.01
_cell_volume                     1602.62(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7849
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.550
_refine_ls_abs_structure_details 'Flack (1983), 876 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.3127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                2347
_reflns_number_total             2380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2384.cif
_cod_data_source_block           I
_cod_database_code               2228752
_cod_database_fobs_code          2228752