Di-μ-nitrato-κ^4^<i>O</i>:<i>O</i>'-bis[bis(3-hydroxypyridine-κ<i>N</i>)silver(I)] dihydrate
Lu, Zhen-Zhong; Gao, Shan; Huo, Li-Hua; Zhao, Hui; Zhao, Jing-Gui; Acta Crystallographica Section E 61 (2005) m2151–m2153; doi:10.1107/S1600536805030710

data_2206919
_publ_section_title
;Di-\m-nitrato-\k^4^<i>O</i>:<i>O</i>'-bis[bis(3-hydroxypyridine-\k<i>N</i>)silver(I)]
 dihydrate
;
_journal_coeditor_code           CI6654
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2151
_journal_page_last               m2153
_journal_paper_doi               10.1107/S1600536805030710
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ag (N O3) (C5 H5 N O)2], H2 O'
_chemical_formula_moiety         'C10 H10 Ag N3 O5, H2 O'
_chemical_formula_sum            'C10 H12 Ag N3 O6'
_chemical_formula_weight         378.09
_chemical_name_systematic
;
Di-\m-nitrato-\k^4^O:O'-bis[bis(3-hydroxypyridine-\kN)silver(I)] dihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.37(3)
_cell_angle_beta                 71.64(3)
_cell_angle_gamma                72.01(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9912(16)
_cell_length_b                   8.8615(18)
_cell_length_c                   10.399(2)
_cell_measurement_reflns_used    5742
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.09
_cell_volume                     663.6(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6582
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0053P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                2533
_reflns_number_total             3011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6654.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2017-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C20 H20 Ag2 N6 O10, 2H2 O'
_cod_original_formula_iupac      '[Ag2 (N O3)2 (C5 H5 N O)4], 2H2 O'
_cod_original_formula_sum        'C20 H24 Ag2 N6 O12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     756.19
_cod_database_code               2206919
_cod_database_fobs_code          2206919