#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323045
loop_
_publ_author_name
'Ming-Liang Tong'
'Xiao-Ming Chen'
'Bao-Hui Ye'
'Seik Weng Ng'
_publ_contact_author
;
      Chen, Xiao-Ming
      Department of Chemistry
      Zhongshan University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cedc03@zsu.edu.cn
_publ_contact_author_fax         '86 20 4189173'
_publ_contact_author_phone       '86-20-84186300 ext 2074'
_publ_section_title
;
 Helical Silver(I)-2,4'-Bipyridine Chains Organized into 2-D Networks by
 Metal-Counterion or Metal-Metal Bonding. Structures of
 [Ag(2,4'-bipyridine)]X (X = NO₃ or ClO₄)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5278
_journal_page_last               5281
_journal_paper_doi               10.1021/ic971579d
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C10H8N2, Ag, NO3'
_chemical_formula_sum            'C10 H8 Ag N3 O3'
_chemical_formula_weight         326.06
_chemical_name_common            '(2,4'-bipyridine)silver(I) nitrate'
_chemical_name_systematic        '(2,4'-bipyridine)silver(I) nitrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2884(7)
_cell_length_b                   11.3981(10)
_cell_length_c                   16.5299(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2126.8(3)
_computing_cell_refinement       'CELDIM (Enraf Nonius Delft, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'Xtal 3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       w-scan
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4080
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    located
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_obs          0.0327
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+1.0870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0625
_refine_ls_wR_factor_obs         0.0547
_reflns_number_observed          2147
_reflns_number_total             3091
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971579d_2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+1.0870P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+1.0870P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag1 Ag 0.09925(2) 0.10556(2) 0.068201(13) 0.04457(8) Uani 1 d . .
O1 O -0.0626(2) 0.1084(2) 0.18513(12) 0.0496(5) Uani 1 d . .
O2 O -0.1086(2) -0.0217(2) 0.09752(15) 0.0701(7) Uani 1 d . .
O3 O -0.2434(2) 0.0548(3) 0.1718(2) 0.0773(8) Uani 1 d . .
N1 N 0.2168(2) -0.0255(2) 0.12385(13) 0.0336(5) Uani 1 d . .
N2 N 0.5135(2) 0.2498(2) -0.00328(14) 0.0366(5) Uani 1 d . .
N3 N -0.1403(2) 0.0476(2) 0.15137(14) 0.0386(5) Uani 1 d . .
C1 C 0.1609(3) -0.1119(3) 0.1638(2) 0.0425(7) Uani 1 d . .
C2 C 0.2189(3) -0.1961(3) 0.2077(2) 0.0484(8) Uani 1 d . .
C3 C 0.3395(3) -0.1914(3) 0.2121(2) 0.0455(7) Uani 1 d . .
C4 C 0.3990(3) -0.1030(3) 0.1728(2) 0.0389(6) Uani 1 d . .
C5 C 0.3356(2) -0.0217(2) 0.12767(14) 0.0286(5) Uani 1 d . .
C6 C 0.4147(2) 0.2002(2) -0.0317(2) 0.0367(6) Uani 1 d . .
C7 C 0.3556(2) 0.1115(2) 0.00727(15) 0.0323(5) Uani 1 d . .
C8 C 0.3972(2) 0.0717(2) 0.08169(14) 0.0282(5) Uani 1 d . .
C9 C 0.5013(2) 0.1211(2) 0.1102(2) 0.0345(6) Uani 1 d . .
C10 C 0.5558(2) 0.2088(2) 0.0665(2) 0.0375(6) Uani 1 d . .
H1 H 0.0811(27) -0.1103(27) 0.1626(19) 0.052(10) Uiso 1 d . .
H2 H 0.1759(27) -0.2548(30) 0.2312(18) 0.058(9) Uiso 1 d . .
H3 H 0.3807(25) -0.2459(29) 0.2372(18) 0.049(9) Uiso 1 d . .
H4 H 0.4840(26) -0.0963(23) 0.1761(16) 0.036(7) Uiso 1 d . .
H6 H 0.3870(22) 0.2311(24) -0.0821(16) 0.037(7) Uiso 1 d . .
H7 H 0.2920(23) 0.0774(21) -0.0184(15) 0.029(7) Uiso 1 d . .
H9 H 0.5358(25) 0.0981(23) 0.1589(17) 0.040(8) Uiso 1 d . .
H10 H 0.6255(24) 0.2440(26) 0.0870(17) 0.041(8) Uiso 1 d . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 169.03(8) 4_455 . ?
N2 Ag1 O1 92.49(8) 4_455 . ?
N1 Ag1 O1 96.81(7) . . ?
N2 Ag1 O2 95.99(8) 4_455 . ?
N1 Ag1 O2 94.66(8) . . ?
O1 Ag1 O2 45.99(6) . . ?
N2 Ag1 O2 78.56(8) 4_455 5 ?
N1 Ag1 O2 98.58(7) . 5 ?
O1 Ag1 O2 135.62(6) . 5 ?
O2 Ag1 O2 91.33(7) . 5 ?
N2 Ag1 Ag1 85.92(6) 4_455 5 ?
N1 Ag1 Ag1 99.54(6) . 5 ?
O1 Ag1 Ag1 91.85(4) . 5 ?
O2 Ag1 Ag1 46.72(5) . 5 ?
O2 Ag1 Ag1 44.61(5) 5 5 ?
N2 Ag1 Ag1 80.95(6) 4_455 4 ?
N1 Ag1 Ag1 88.13(5) . 4 ?
O1 Ag1 Ag1 142.38(4) . 4 ?
O2 Ag1 Ag1 170.82(5) . 4 ?
O2 Ag1 Ag1 79.59(5) 5 4 ?
Ag1 Ag1 Ag1 124.190(10) 5 4 ?
N3 O1 Ag1 98.7(2) . . ?
N3 O2 Ag1 92.0(2) . . ?
C1 N1 C5 118.0(2) . . ?
C1 N1 Ag1 114.9(2) . . ?
C5 N1 Ag1 126.9(2) . . ?
C10 N2 C6 117.0(2) . . ?
C10 N2 Ag1 121.9(2) . 4 ?
C6 N2 Ag1 121.0(2) . 4 ?
O3 N3 O2 121.2(3) . . ?
O3 N3 O1 120.7(3) . . ?
O2 N3 O1 118.1(2) . . ?
N1 C1 C2 123.4(3) . . ?
C3 C2 C1 118.5(3) . . ?
C2 C3 C4 119.4(3) . . ?
C3 C4 C5 119.5(3) . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C8 117.9(2) . . ?
C4 C5 C8 120.9(2) . . ?
N2 C6 C7 123.6(3) . . ?
C6 C7 C8 119.4(2) . . ?
C9 C8 C7 117.0(2) . . ?
C9 C8 C5 121.0(2) . . ?
C7 C8 C5 122.0(2) . . ?
C10 C9 C8 119.7(2) . . ?
N2 C10 C9 123.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.192(2) 4_455 ?
Ag1 N1 2.199(2) . ?
Ag1 O1 2.660(2) . ?
Ag1 O2 2.801(3) . ?
Ag1 O2 2.903(2) 5 ?
Ag1 Ag1 3.9868(5) 5 ?
Ag1 Ag1 6.9125(4) 4 ?
O1 N3 1.249(3) . ?
O2 N3 1.243(3) . ?
O3 N3 1.215(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.343(3) . ?
N2 C10 1.333(4) . ?
N2 C6 1.336(3) . ?
N2 Ag1 2.192(2) 4 ?
C1 C2 1.370(4) . ?
C2 C3 1.364(5) . ?
C3 C4 1.374(4) . ?
C4 C5 1.388(4) . ?
C5 C8 1.481(3) . ?
C6 C7 1.372(4) . ?
C7 C8 1.393(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.378(4) . ?
