#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/04/2210457.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_2210457
loop_
_publ_author_name
'Xie, Ya-Bo'
'Jiang, Ling-Yan'
'Wang, Dao'
_publ_section_title
;
 Bis[μ-2-(2-pyridylsulfanylmethyl)pyridine]disilver(I) dinitrate
;
_journal_coeditor_code           AC2039
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2479
_journal_page_last               m2481
_journal_paper_doi               10.1107/S1600536806035008
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ag2 (C11 H10 N2 S1)2] (N O3)2'
_chemical_formula_moiety         'C22 H20 Ag2 N4 S2 2+, 2N O3 -'
_chemical_formula_sum            'C22 H20 Ag2 N6 O6 S2'
_chemical_formula_weight         744.32
_chemical_name_systematic
;
Bis[μ-2-(2-pyridylsulfanylmethyl)pyridine]disilver(I) dinitrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.688(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.568(3)
_cell_length_b                   14.919(5)
_cell_length_c                   10.510(4)
_cell_measurement_reflns_used    642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      3.22
_cell_volume                     1279.9(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7289
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.842728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0536
_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/[σ²(Fo²)+(0.0309P)²+0.2899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                1947
_reflns_number_total             2631
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac2039.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1280.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H20 Ag2 N6 O6 S2 '
_cod_database_code               2210457
_cod_database_fobs_code          2210457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.36147(4) 0.114158(18) 0.55936(3) 0.05665(12) Uani d . 1
C C1 0.0336(4) 0.0910(2) 0.6187(4) 0.0541(9) Uani d . 1
H H1A 0.0029 0.1312 0.5479 0.065 Uiso calc R 1
C C2 -0.0806(4) 0.0658(3) 0.6781(4) 0.0651(11) Uani d . 1
H H2A -0.1865 0.0886 0.6483 0.078 Uiso calc R 1
C C3 -0.0372(5) 0.0066(3) 0.7818(4) 0.0671(11) Uani d . 1
H H3A -0.1131 -0.0113 0.8239 0.081 Uiso calc R 1
C C4 0.1206(4) -0.0262(2) 0.8236(4) 0.0507(9) Uani d . 1
H H4A 0.1522 -0.0671 0.8935 0.061 Uiso calc R 1
C C5 0.2310(4) 0.00243(19) 0.7603(3) 0.0350(7) Uani d . 1
C C6 0.4076(4) -0.02764(19) 0.8113(3) 0.0371(7) Uani d . 1
H H6A 0.4128 -0.0797 0.8677 0.045 Uiso calc R 1
H H6B 0.4703 0.0196 0.8674 0.045 Uiso calc R 1
C C7 0.5887(3) 0.15689(19) 0.3806(3) 0.0328(6) Uani d . 1
C C8 0.6998(4) 0.2042(2) 0.3352(3) 0.0438(8) Uani d . 1
H H8A 0.7300 0.1840 0.2623 0.053 Uiso calc R 1
C C9 0.7646(4) 0.2818(2) 0.4006(4) 0.0496(8) Uani d . 1
H H9A 0.8398 0.3150 0.3723 0.060 Uiso calc R 1
C C10 0.7180(4) 0.3101(2) 0.5071(4) 0.0563(9) Uani d . 1
H H10A 0.7609 0.3625 0.5520 0.068 Uiso calc R 1
C C11 0.6077(4) 0.2604(2) 0.5468(3) 0.0537(9) Uani d . 1
H H11A 0.5764 0.2800 0.6194 0.064 Uiso calc R 1
N N1 0.1888(3) 0.06017(16) 0.6580(2) 0.0404(6) Uani d . 1
N N2 0.5422(3) 0.18415(16) 0.4852(2) 0.0406(6) Uani d . 1
N N3 0.6552(3) 0.2208(2) 0.9058(3) 0.0477(7) Uani d . 1
O O1 0.7117(4) 0.21500(19) 1.0277(3) 0.0740(8) Uani d . 1
O O2 0.6207(4) 0.15316(19) 0.8354(3) 0.0818(9) Uani d . 1
O O3 0.6290(4) 0.29634(17) 0.8556(2) 0.0705(8) Uani d . 1
S S1 0.49373(10) 0.05541(5) 0.31169(8) 0.0417(2) 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
_geom_angle_publ_flag
N1 Ag1 S1 . 3_656 73.71(7) yes
N2 Ag1 N1 . . 171.06(9) yes
N2 Ag1 S1 . 3_656 109.04(7) yes
N1 C1 C2 . . 123.0(3) ?
N1 C1 H1A . . 118.5 ?
C2 C1 H1A . . 118.5 ?
C1 C2 C3 . . 119.1(3) ?
C1 C2 H2A . . 120.5 ?
C3 C2 H2A . . 120.5 ?
C2 C3 C4 . . 119.2(3) ?
C2 C3 H3A . . 120.4 ?
C4 C3 H3A . . 120.4 ?
C5 C4 C3 . . 119.1(3) ?
C5 C4 H4A . . 120.5 ?
C3 C4 H4A . . 120.5 ?
N1 C5 C4 . . 122.0(3) ?
N1 C5 C6 . . 118.2(3) ?
C4 C5 C6 . . 119.7(3) ?
C5 C6 S1 . 3_656 116.9(2) ?
C5 C6 H6A . . 108.1 ?
S1 C6 H6A 3_656 . 108.1 ?
C5 C6 H6B . . 108.1 ?
S1 C6 H6B 3_656 . 108.1 ?
H6A C6 H6B . . 107.3 ?
N2 C7 C8 . . 122.4(3) ?
N2 C7 S1 . . 112.4(2) ?
C8 C7 S1 . . 125.2(2) ?
C9 C8 C7 . . 118.3(3) ?
C9 C8 H8A . . 120.9 ?
C7 C8 H8A . . 120.9 ?
C10 C9 C8 . . 119.8(3) ?
C10 C9 H9A . . 120.1 ?
C8 C9 H9A . . 120.1 ?
C11 C10 C9 . . 119.1(3) ?
C11 C10 H10A . . 120.5 ?
C9 C10 H10A . . 120.5 ?
N2 C11 C10 . . 122.7(3) ?
N2 C11 H11A . . 118.6 ?
C10 C11 H11A . . 118.6 ?
C5 N1 C1 . . 117.8(3) ?
C5 N1 Ag1 . . 123.9(2) ?
C1 N1 Ag1 . . 118.2(2) ?
C7 N2 C11 . . 117.8(3) ?
C7 N2 Ag1 . . 124.3(2) ?
C11 N2 Ag1 . . 117.9(2) ?
O1 N3 O2 . . 121.1(3) ?
O1 N3 O3 . . 118.2(3) ?
O2 N3 O3 . . 120.7(3) ?
C7 S1 C6 . 3_656 103.51(14) ?
C7 S1 Ag1 . 3_656 117.92(10) ?
C6 S1 Ag1 3_656 3_656 84.77(10) ?
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 N1 . 2.201(3) yes
Ag1 S1 3_656 2.9588(12) yes
Ag1 N2 . 2.197(3) yes
C1 N1 . 1.348(4) ?
C1 C2 . 1.363(5) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.363(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.379(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.379(4) ?
C4 H4A . 0.9300 ?
C5 N1 . 1.339(4) ?
C5 C6 . 1.512(4) ?
C6 S1 3_656 1.795(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 N2 . 1.342(4) ?
C7 C8 . 1.381(4) ?
C7 S1 . 1.767(3) ?
C8 C9 . 1.375(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.365(5) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.363(5) ?
C10 H10A . 0.9300 ?
C11 N2 . 1.344(4) ?
C11 H11A . 0.9300 ?
N3 O1 . 1.227(4) ?
N3 O2 . 1.232(3) ?
N3 O3 . 1.236(3) ?
S1 C6 3_656 1.795(3) ?
S1 Ag1 3_656 2.9588(12) ?
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 . . -0.2(6)
C1 C2 C3 C4 . . -0.1(6)
C2 C3 C4 C5 . . 0.7(6)
C3 C4 C5 N1 . . -1.1(5)
C3 C4 C5 C6 . . 175.6(3)
N1 C5 C6 S1 . 3_656 -43.2(3)
C4 C5 C6 S1 . 3_656 140.0(3)
N2 C7 C8 C9 . . 0.2(5)
S1 C7 C8 C9 . . -179.3(2)
C7 C8 C9 C10 . . -0.2(5)
C8 C9 C10 C11 . . 0.1(5)
C9 C10 C11 N2 . . 0.0(5)
C4 C5 N1 C1 . . 0.8(4)
C6 C5 N1 C1 . . -175.9(3)
C4 C5 N1 Ag1 . . 176.7(2)
C6 C5 N1 Ag1 . . 0.0(4)
C2 C1 N1 C5 . . -0.1(5)
C2 C1 N1 Ag1 . . -176.3(3)
N2 Ag1 N1 C5 . . -86.5(6)
S1 Ag1 N1 C5 3_656 . 22.7(2)
N2 Ag1 N1 C1 . . 89.4(6)
S1 Ag1 N1 C1 3_656 . -161.4(3)
C8 C7 N2 C11 . . -0.1(4)
S1 C7 N2 C11 . . 179.4(2)
C8 C7 N2 Ag1 . . 178.3(2)
S1 C7 N2 Ag1 . . -2.2(3)
C10 C11 N2 C7 . . 0.0(5)
C10 C11 N2 Ag1 . . -178.5(3)
N1 Ag1 N2 C7 . . 177.5(5)
S1 Ag1 N2 C7 3_656 . 70.9(2)
N1 Ag1 N2 C11 . . -4.1(7)
S1 Ag1 N2 C11 3_656 . -110.7(2)
N2 C7 S1 C6 . 3_656 -173.7(2)
C8 C7 S1 C6 . 3_656 5.8(3)
N2 C7 S1 Ag1 . 3_656 -82.5(2)
C8 C7 S1 Ag1 . 3_656 97.0(3)
