Bis(2,5-di-4-pyridyl-1,3,4-oxadiazole)silver(I) nitrate monohydrate
Zhang, Zhi-Hui; Li, Cheng-Peng; Tian, Yi-Ling; Guo, Ya-Mei; Acta Crystallographica Section E 63 (2007) m3044–m3044; doi:10.1107/S1600536807057546

data_2216633
_publ_section_title
;
 Bis(2,5-di-4-pyridyl-1,3,4-oxadiazole)silver(I) nitrate monohydrate
;
_journal_coeditor_code           LH2554
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3044
_journal_page_last               m3044
_journal_paper_doi               10.1107/S1600536807057546
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C12 H8 N4 O)2] N O3 , H2 O'
_chemical_formula_moiety         'C24 H16 Ag N8 O2 + , N O3 - , H2 O'
_chemical_formula_sum            'C24 H18 Ag N9 O6'
_chemical_formula_weight         636.34
_chemical_name_systematic
;
s(2,5-di-4-pyridyl-1,3,4-oxadiazole)silver(I) nitrate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.664(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3200(19)
_cell_length_b                   13.281(3)
_cell_length_c                   25.002(6)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.24
_cell_volume                     2428.0(10)
_computing_cell_refinement       'APEX2 (Bruker, 2003) and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Bruker, 2001) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13051
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.848913
_exptl_absorpt_correction_T_min  0.781000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0405P)^2^+1.1166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                3232
_reflns_number_total             4287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2554.cif
_cod_data_source_block           I
_cod_original_cell_volume        2428.0(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216633
_cod_database_fobs_code          2216633