#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/60/2216009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216009
loop_
_publ_author_name
'Xia, Chang-Kun'
'Wu, Wen'
'Chen, Qiu-Yun'
'Xie, Ji-Min'
_publ_section_title
;Bis[μ-2-(3-pyridyl)-1H-benzimidazole-κ²N:N']disilver(I)
 dinitrate
;
_journal_coeditor_code           HY2089
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2820
_journal_page_last               m2820
_journal_paper_doi               10.1107/S1600536807052129
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (C12 H9 N3)2 ] (N O3)2'
_chemical_formula_moiety         'C24 H18 Ag2 N6 2+, 2(N O3 -)'
_chemical_formula_sum            'C24 H18 Ag2 N8 O6'
_chemical_formula_weight         730.20
_chemical_name_systematic
;
Bis[μ-2-(3-pyridyl)-1H-benzimidazole-κ²N:N']disilver(I) dinitrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.949(18)
_cell_angle_beta                 96.797(15)
_cell_angle_gamma                116.892(11)
_cell_formula_units_Z            1
_cell_length_a                   8.317(3)
_cell_length_b                   9.097(4)
_cell_length_c                   9.934(4)
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.7049
_cell_volume                     618.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                2586
_reflns_number_total             2758
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2089.cif
_cod_data_source_block           I
_cod_database_code               2216009
_cod_database_fobs_code          2216009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag1 0.69487(2) 0.909984(19) 0.836791(18) 0.03879(8) Uani d . 1
C C1 1.0525(3) 0.7222(3) 1.1866(2) 0.0340(4) Uani d . 1
H H1A 1.1496 0.7688 1.2706 0.041 Uiso calc R 1
C C2 0.8990(3) 0.5561(3) 1.1521(2) 0.0349(4) Uani d . 1
H H2A 0.8944 0.4912 1.2108 0.042 Uiso calc R 1
C C3 0.7521(3) 0.4871(3) 1.0294(2) 0.0315(4) Uani d . 1
H H3A 0.6471 0.3754 1.0046 0.038 Uiso calc R 1
C C4 0.7635(3) 0.5871(3) 0.9437(2) 0.0275(4) Uani d . 1
C C5 0.9260(3) 0.7512(3) 0.9839(2) 0.0299(4) Uani d . 1
H H5A 0.9368 0.8166 0.9246 0.036 Uiso calc R 1
C C6 0.6097(3) 0.5236(2) 0.8146(2) 0.0278(4) Uani d . 1
C C7 0.4068(3) 0.5075(3) 0.6448(2) 0.0296(4) Uani d . 1
C C8 0.2976(3) 0.5400(3) 0.5523(2) 0.0377(5) Uani d . 1
H H8A 0.3261 0.6549 0.5640 0.045 Uiso calc R 1
C C9 0.1461(3) 0.3949(4) 0.4431(3) 0.0452(5) Uani d . 1
H H9A 0.0698 0.4125 0.3809 0.054 Uiso calc R 1
C C10 0.1036(3) 0.2212(4) 0.4230(3) 0.0485(6) Uani d . 1
H H10A 0.0002 0.1266 0.3476 0.058 Uiso calc R 1
C C11 0.2107(3) 0.1873(3) 0.5119(3) 0.0420(5) Uani d . 1
H H11A 0.1839 0.0722 0.4977 0.050 Uiso calc R 1
C C12 0.3621(3) 0.3342(3) 0.6251(2) 0.0320(4) Uani d . 1
N N1 1.0673(2) 0.8195(2) 1.10372(19) 0.0310(3) Uani d . 1
N N2 0.5635(2) 0.6242(2) 0.76462(17) 0.0285(3) Uani d . 1
N N3 0.4925(2) 0.3486(2) 0.73404(19) 0.0323(4) Uani d . 1
H H3B 0.4988 0.2622 0.7486 0.039 Uiso calc R 1
N N4 0.3636(3) 0.9842(2) 0.83250(19) 0.0333(4) Uani d . 1
O O1 0.4791(3) 1.0384(3) 0.7610(2) 0.0500(4) Uani d . 1
O O2 0.2846(3) 1.0683(3) 0.8762(2) 0.0503(4) Uani d . 1
O O3 0.3345(3) 0.8520(3) 0.8593(2) 0.0623(5) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ag1 N1 2_777 154.25(7) y
N1 C1 C2 . 122.6(2) ?
N1 C1 H1A . 118.7 ?
C2 C1 H1A . 118.7 ?
C1 C2 C3 . 119.25(19) ?
C1 C2 H2A . 120.4 ?
C3 C2 H2A . 120.4 ?
C2 C3 C4 . 119.00(19) ?
C2 C3 H3A . 120.5 ?
C4 C3 H3A . 120.5 ?
C3 C4 C5 . 118.03(19) ?
C3 C4 C6 . 121.62(18) ?
C5 C4 C6 . 120.35(17) ?
N1 C5 C4 . 123.10(18) ?
N1 C5 H5A . 118.4 ?
C4 C5 H5A . 118.4 ?
N2 C6 N3 . 111.85(18) ?
N2 C6 C4 . 125.91(18) ?
N3 C6 C4 . 122.21(18) ?
N2 C7 C12 . 108.90(17) ?
N2 C7 C8 . 130.6(2) ?
C12 C7 C8 . 120.5(2) ?
C9 C8 C7 . 117.2(2) ?
C9 C8 H8A . 121.4 ?
C7 C8 H8A . 121.4 ?
C8 C9 C10 . 121.9(2) ?
C8 C9 H9A . 119.1 ?
C10 C9 H9A . 119.1 ?
C11 C10 C9 . 121.6(2) ?
C11 C10 H10A . 119.2 ?
C9 C10 H10A . 119.2 ?
C10 C11 C12 . 116.6(2) ?
C10 C11 H11A . 121.7 ?
C12 C11 H11A . 121.7 ?
N3 C12 C7 . 105.85(18) ?
N3 C12 C11 . 132.0(2) ?
C7 C12 C11 . 122.1(2) ?
C5 N1 C1 . 118.00(18) ?
C5 N1 Ag1 2_777 119.02(13) ?
C1 N1 Ag1 2_777 122.89(14) ?
C6 N2 C7 . 105.76(16) ?
C6 N2 Ag1 . 130.80(14) ?
C7 N2 Ag1 . 123.40(13) ?
C6 N3 C12 . 107.64(17) ?
C6 N3 O1 1_545 131.71(14) ?
C12 N3 O1 1_545 120.65(14) ?
C6 N3 H3B . 126.2 ?
C12 N3 H3B . 126.2 ?
O3 N4 O2 . 121.6(2) ?
O3 N4 O1 . 119.38(19) ?
O2 N4 O1 . 119.00(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N2 . 2.1650(19) y
Ag1 N1 2_777 2.1994(19) y
C1 N1 . 1.343(3) ?
C1 C2 . 1.377(3) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.381(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.389(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.391(3) ?
C4 C6 . 1.467(3) ?
C5 N1 . 1.336(3) ?
C5 H5A . 0.9300 ?
C6 N2 . 1.324(2) ?
C6 N3 . 1.355(3) ?
C7 N2 . 1.389(3) ?
C7 C12 . 1.395(3) ?
C7 C8 . 1.396(3) ?
C8 C9 . 1.375(3) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.403(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.371(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.397(3) ?
C11 H11A . 0.9300 ?
C12 N3 . 1.372(3) ?
N1 Ag1 2_777 2.1994(19) ?
N3 O1 1_545 2.860(3) ?
N3 H3B . 0.8600 ?
N4 O3 . 1.226(3) ?
N4 O2 . 1.243(2) ?
N4 O1 . 1.263(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3B O1 1_545 0.86 2.01 2.860(3) 172.0 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . . -1.4(3)
C1 C2 C3 C4 . . 0.3(3)
C2 C3 C4 C5 . . 1.6(3)
C2 C3 C4 C6 . . -178.09(18)
C3 C4 C5 N1 . . -2.7(3)
C6 C4 C5 N1 . . 177.04(18)
C3 C4 C6 N2 . . 148.1(2)
C5 C4 C6 N2 . . -31.7(3)
C3 C4 C6 N3 . . -29.7(3)
C5 C4 C6 N3 . . 150.54(19)
N2 C7 C8 C9 . . -178.6(2)
C12 C7 C8 C9 . . 0.2(3)
C7 C8 C9 C10 . . -1.0(3)
C8 C9 C10 C11 . . 0.3(4)
C9 C10 C11 C12 . . 1.1(4)
N2 C7 C12 N3 . . 0.2(2)
C8 C7 C12 N3 . . -178.82(18)
N2 C7 C12 C11 . . -179.67(19)
C8 C7 C12 C11 . . 1.3(3)
C10 C11 C12 N3 . . 178.2(2)
C10 C11 C12 C7 . . -1.9(3)
C4 C5 N1 C1 . . 1.6(3)
C4 C5 N1 Ag1 . 2_777 -174.98(14)
C2 C1 N1 C5 . . 0.5(3)
C2 C1 N1 Ag1 . 2_777 176.94(16)
N3 C6 N2 C7 . . 0.1(2)
C4 C6 N2 C7 . . -177.85(18)
N3 C6 N2 Ag1 . . -177.81(12)
C4 C6 N2 Ag1 . . 4.2(3)
C12 C7 N2 C6 . . -0.2(2)
C8 C7 N2 C6 . . 178.7(2)
C12 C7 N2 Ag1 . . 177.91(13)
C8 C7 N2 Ag1 . . -3.2(3)
N1 Ag1 N2 C6 2_777 . 52.9(2)
N1 Ag1 N2 C7 2_777 . -124.70(17)
N2 C6 N3 C12 . . 0.0(2)
C4 C6 N3 C12 . . 178.08(17)
N2 C6 N3 O1 . 1_545 -178.99(13)
C4 C6 N3 O1 . 1_545 -0.9(3)
C7 C12 N3 C6 . . -0.2(2)
C11 C12 N3 C6 . . 179.7(2)
C7 C12 N3 O1 . 1_545 178.99(12)
C11 C12 N3 O1 . 1_545 -1.1(3)
