#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/62/2216288.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_2216288
loop_
_publ_author_name
'Jie Chen'
'Yuzhong Ruan'
_publ_section_title
catena-Poly[[bis[μ-2-(3-pyridyl)-1H-benzimidazole]disilver(I)]-μ-benzene-1,4-disulfonato]
_journal_coeditor_code           BT2575
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2964
_journal_page_last               m2964
_journal_paper_doi               10.1107/S1600536807055213
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (C6 H4 S2 O6) (C12 H9 N3)2]'
_chemical_formula_moiety         'C15 H11 Ag N3 O3 S'
_chemical_formula_sum            'C15 H11 Ag N3 O3 S'
_chemical_formula_weight         421.20
_chemical_name_systematic
;
catena-Poly[[bis[μ-2-(3-pyridyl)-1H-benzimidazole]disilver(I)]-
μ-benzene-1,4-disulfonato]
;
_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                77.262(11)
_cell_angle_beta                 69.963(11)
_cell_angle_gamma                77.409(10)
_cell_formula_units_Z            2
_cell_length_a                   7.547(3)
_cell_length_b                   10.060(4)
_cell_length_c                   10.286(4)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.9098
_cell_volume                     706.9(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2000)'
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalStructure; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.857
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0606
_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/[σ²(Fo²)+(0.1114P)²+1.6836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                2784
_reflns_number_total             3152
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2575.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2216288
_cod_database_fobs_code          2216288
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 0.21136(7) 0.66405(5) 0.12969(4) 0.0504(2) Uani d . 1
S S1 -0.2367(3) 0.7926(2) 0.1437(2) 0.0657(5) Uani d . 1
C C1 0.7242(8) 0.1820(6) 0.1720(6) 0.0411(12) Uani d . 1
H H1A 0.8100 0.1153 0.1224 0.049 Uiso calc R 1
C C2 0.6483(9) 0.1494(6) 0.3124(7) 0.0450(13) Uani d . 1
H H2A 0.6849 0.0623 0.3579 0.054 Uiso calc R 1
C C3 0.5173(8) 0.2445(6) 0.3881(6) 0.0406(12) Uani d . 1
H H3A 0.4635 0.2218 0.4845 0.049 Uiso calc R 1
C C4 0.4660(7) 0.3754(5) 0.3187(5) 0.0288(9) Uani d . 1
C C5 0.5556(8) 0.4020(6) 0.1745(6) 0.0378(11) Uani d . 1
H H5A 0.5274 0.4899 0.1269 0.045 Uiso calc R 1
C C6 0.3252(7) 0.4808(5) 0.3941(5) 0.0283(9) Uani d . 1
C C7 0.1248(7) 0.6644(5) 0.4484(5) 0.0304(9) Uani d . 1
C C8 0.0034(8) 0.7919(6) 0.4505(6) 0.0393(12) Uani d . 1
H H8A -0.0086 0.8474 0.3678 0.047 Uiso calc R 1
C C9 -0.0988(9) 0.8330(6) 0.5804(7) 0.0446(13) Uani d . 1
H H9A -0.1781 0.9178 0.5850 0.054 Uiso calc R 1
C C10 -0.0815(10) 0.7451(7) 0.7058(7) 0.0476(14) Uani d . 1
H H10A -0.1530 0.7730 0.7915 0.057 Uiso calc R 1
C C11 0.0369(8) 0.6208(6) 0.7045(6) 0.0394(11) Uani d . 1
H H11A 0.0479 0.5646 0.7871 0.047 Uiso calc R 1
C C12 0.1399(7) 0.5822(5) 0.5741(5) 0.0306(10) Uani d . 1
C C13 -0.3807(7) 0.9099(5) 0.0677(6) 0.0321(10) Uani d . 1
C C14 -0.5786(7) 0.9207(5) 0.1275(5) 0.0346(10) Uani d . 1
H H14A -0.6305 0.8677 0.2134 0.042 Uiso calc R 1
C C15 -0.3035(7) 0.9905(5) -0.0596(6) 0.0357(11) Uani d . 1
H H15A -0.1718 0.9843 -0.0990 0.043 Uiso calc R 1
N N1 0.6796(7) 0.3085(5) 0.1011(5) 0.0400(10) Uani d . 1
N N2 0.2393(6) 0.5984(4) 0.3372(4) 0.0307(8) Uani d . 1
N N3 0.2692(6) 0.4672(4) 0.5352(4) 0.0327(9) Uani d . 1
H H3B 0.3074 0.3988 0.5909 0.039 Uiso calc R 1
O O1 -0.0735(7) 0.8405(6) 0.1194(6) 0.0690(16) Uani d . 1
O O2 -0.3410(9) 0.7512(7) 0.2775(6) 0.087(2) Uani d . 1
O O3 -0.179(3) 0.6689(9) 0.0723(15) 0.173(6) 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'
S S 0.1246 0.1234 '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_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Ag1 N1 . 2_665 153.94(18)
N2 Ag1 O1 . . 114.05(18)
N1 Ag1 O1 2_665 . 90.56(18)
O1 S1 O2 . . 119.3(4)
O1 S1 O3 . . 105.1(8)
O2 S1 O3 . . 106.4(7)
O1 S1 C13 . . 109.6(3)
O2 S1 C13 . . 107.7(3)
O3 S1 C13 . . 108.3(5)
C2 C1 N1 . . 122.3(5)
C2 C1 H1A . . 118.9
N1 C1 H1A . . 118.9
C1 C2 C3 . . 120.2(5)
C1 C2 H2A . . 119.9
C3 C2 H2A . . 119.9
C2 C3 C4 . . 119.2(5)
C2 C3 H3A . . 120.4
C4 C3 H3A . . 120.4
C3 C4 C5 . . 116.9(5)
C3 C4 C6 . . 121.6(5)
C5 C4 C6 . . 121.5(4)
N1 C5 C4 . . 123.6(5)
N1 C5 H5A . . 118.2
C4 C5 H5A . . 118.2
N2 C6 N3 . . 111.8(4)
N2 C6 C4 . . 126.7(4)
N3 C6 C4 . . 121.6(4)
N2 C7 C8 . . 130.4(5)
N2 C7 C12 . . 109.6(4)
C8 C7 C12 . . 120.0(5)
C7 C8 C9 . . 118.0(5)
C7 C8 H8A . . 121.0
C9 C8 H8A . . 121.0
C8 C9 C10 . . 120.0(6)
C8 C9 H9A . . 120.0
C10 C9 H9A . . 120.0
C11 C10 C9 . . 122.2(6)
C11 C10 H10A . . 118.9
C9 C10 H10A . . 118.9
C10 C11 C12 . . 117.1(5)
C10 C11 H11A . . 121.5
C12 C11 H11A . . 121.5
N3 C12 C11 . . 132.2(5)
N3 C12 C7 . . 105.2(4)
C11 C12 C7 . . 122.6(5)
C15 C13 C14 . . 119.9(5)
C15 C13 S1 . . 119.9(4)
C14 C13 S1 . . 120.1(4)
C15 C14 C13 2_475 . 120.0(5)
C15 C14 H14A 2_475 . 120.0
C13 C14 H14A . . 120.0
C14 C15 C13 2_475 . 120.1(5)
C14 C15 H15A 2_475 . 120.0
C13 C15 H15A . . 120.0
C5 N1 C1 . . 117.8(5)
C5 N1 Ag1 . 2_665 124.4(4)
C1 N1 Ag1 . 2_665 117.3(4)
C6 N2 C7 . . 105.5(4)
C6 N2 Ag1 . . 131.1(4)
C7 N2 Ag1 . . 121.9(3)
C6 N3 C12 . . 108.0(4)
C6 N3 O2 . 2_566 129.2(4)
C12 N3 O2 . 2_566 122.3(4)
C6 N3 H3B . . 126.0
C12 N3 H3B . . 126.0
S1 O1 Ag1 . . 116.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N2 . 2.159(4)
Ag1 N1 2_665 2.205(5)
Ag1 O1 . 2.489(5)
S1 O1 . 1.344(6)
S1 O2 . 1.355(6)
S1 O3 . 1.491(10)
S1 C13 . 1.674(5)
C1 C2 . 1.352(9)
C1 N1 . 1.355(7)
C1 H1A . 0.9300
C2 C3 . 1.374(8)
C2 H2A . 0.9300
C3 C4 . 1.396(7)
C3 H3A . 0.9300
C4 C5 . 1.395(7)
C4 C6 . 1.471(7)
C5 N1 . 1.333(7)
C5 H5A . 0.9300
C6 N2 . 1.335(6)
C6 N3 . 1.349(6)
C7 N2 . 1.379(7)
C7 C8 . 1.404(7)
C7 C12 . 1.399(7)
C8 C9 . 1.396(8)
C8 H8A . 0.9300
C9 C10 . 1.422(9)
C9 H9A . 0.9300
C10 C11 . 1.369(9)
C10 H10A . 0.9300
C11 C12 . 1.391(7)
C11 H11A . 0.9300
C12 N3 . 1.377(7)
C13 C15 . 1.388(7)
C13 C14 . 1.396(7)
C14 C15 2_475 1.371(8)
C14 H14A . 0.9300
C15 C14 2_475 1.371(8)
C15 H15A . 0.9300
N3 O2 2_566 2.677(6)
N3 H3B . 0.8600
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
N3 H3B O2 2_566 0.86 1.83 2.677(6) 169.1
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 . . 1.8(10)
C1 C2 C3 C4 . . -0.9(9)
C2 C3 C4 C5 . . -1.1(8)
C2 C3 C4 C6 . . 179.4(5)
C3 C4 C5 N1 . . 2.6(8)
C6 C4 C5 N1 . . -177.9(5)
C3 C4 C6 N2 . . -166.6(5)
C5 C4 C6 N2 . . 14.0(8)
C3 C4 C6 N3 . . 14.0(7)
C5 C4 C6 N3 . . -165.5(5)
N2 C7 C8 C9 . . 179.2(5)
C12 C7 C8 C9 . . 0.4(8)
C7 C8 C9 C10 . . -1.4(9)
C8 C9 C10 C11 . . 1.6(9)
C9 C10 C11 C12 . . -0.6(9)
C10 C11 C12 N3 . . 179.8(5)
C10 C11 C12 C7 . . -0.5(8)
N2 C7 C12 N3 . . 1.3(5)
C8 C7 C12 N3 . . -179.6(4)
N2 C7 C12 C11 . . -178.5(5)
C8 C7 C12 C11 . . 0.6(7)
O1 S1 C13 C15 . . 35.5(6)
O2 S1 C13 C15 . . 166.7(6)
O3 S1 C13 C15 . . -78.7(9)
O1 S1 C13 C14 . . -148.6(5)
O2 S1 C13 C14 . . -17.4(7)
O3 S1 C13 C14 . . 97.2(9)
C15 C13 C14 C15 . 2_475 0.8(9)
S1 C13 C14 C15 . 2_475 -175.0(4)
C14 C13 C15 C14 . 2_475 -0.8(9)
S1 C13 C15 C14 . 2_475 175.0(4)
C4 C5 N1 C1 . . -1.9(9)
C4 C5 N1 Ag1 . 2_665 169.8(4)
C2 C1 N1 C5 . . -0.4(9)
C2 C1 N1 Ag1 . 2_665 -172.7(5)
N3 C6 N2 C7 . . 1.2(5)
C4 C6 N2 C7 . . -178.3(4)
N3 C6 N2 Ag1 . . -164.2(3)
C4 C6 N2 Ag1 . . 16.3(7)
C8 C7 N2 C6 . . 179.5(5)
C12 C7 N2 C6 . . -1.5(5)
C8 C7 N2 Ag1 . . -13.4(7)
C12 C7 N2 Ag1 . . 165.5(3)
N1 Ag1 N2 C6 2_665 . -46.3(6)
O1 Ag1 N2 C6 . . 154.2(4)
N1 Ag1 N2 C7 2_665 . 150.3(4)
O1 Ag1 N2 C7 . . -9.2(4)
N2 C6 N3 C12 . . -0.4(5)
C4 C6 N3 C12 . . 179.1(4)
N2 C6 N3 O2 . 2_566 171.1(4)
C4 C6 N3 O2 . 2_566 -9.3(7)
C11 C12 N3 C6 . . 179.2(5)
C7 C12 N3 C6 . . -0.6(5)
C11 C12 N3 O2 . 2_566 6.9(8)
C7 C12 N3 O2 . 2_566 -172.8(3)
O2 S1 O1 Ag1 . . 79.7(5)
O3 S1 O1 Ag1 . . -39.4(6)
C13 S1 O1 Ag1 . . -155.6(3)
N2 Ag1 O1 S1 . . -86.9(4)
N1 Ag1 O1 S1 2_665 . 101.9(4)
