Poly[[bis(nitrato-κ<i>O</i>)bis(μ~4~-pyridine-4-carboxylato)tetrakis(μ~3~-pyridine-4-carboxylato)octasilver(I)] hemihydrate]
Meng, Zhao-Hui; Acta Crystallographica Section E 67 (2011) m1112–; doi:10.1107/S1600536811028261

data_2231100
_publ_section_title
;
 Poly[[bis(nitrato-\k<i>O</i>)bis(\m~4~-pyridine-4-carboxylato)tetrakis(\m~3~-pyridine-4-carboxylato)octasilver(I)]
 hemihydrate]
;
_journal_coeditor_code           GK2394
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1112
_journal_paper_doi               10.1107/S1600536811028261
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag8 (C6 H4 N O2)6 (N O3)2], 0.5H2 O'
_chemical_formula_moiety         'C36 H24 Ag8 N8 O18, 0.5(H2 O)'
_chemical_formula_sum            'C36 H25 Ag8 N8 O18.5'
_chemical_formula_weight         1728.59
_chemical_name_systematic
;
Poly[[bis(nitrato-\k<i>O</i>)bis(\m~4~-pyridine-4-carboxylato)tetrakis(\m~3~-
pyridine-4-carboxylato)octasilver(I)] hemihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.017(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.006(4)
_cell_length_b                   18.255(4)
_cell_length_c                   13.166(3)
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.52
_cell_volume                     4198.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0468P)^2^+11.8118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                6057
_reflns_number_total             7391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2394.cif
_cod_data_source_block           I
_cod_original_cell_volume        4199.0(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H25 Ag8 N8 O18.50'
_cod_database_code               2231100
_cod_database_fobs_code          2231100