#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/54/2225401.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_2225401
loop_
_publ_author_name
'Zhang, Yong-Mei'
'Hou, Dong-Yan'
'Xin, Guang'
'Li, Tie-Chun'
_publ_section_title
;catena-Poly[[[aquasilver(I)]-μ-4,4'-bipyridine-κ²N:N']
 4-aminobenzoate nitrate hydrate]
;
_journal_coeditor_code           WM2305
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m287
_journal_paper_doi               10.1107/S1600536810005052
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'2[Ag (C10 H8 N2) (H2 O)] (C7 H6 N O2) (N O3) , H2 O'
_chemical_formula_moiety
'2C10 H10 Ag N2 O + , C7 H6 N O2 - , N O3 - , H2 O'
_chemical_formula_sum            'C27 H28 Ag2 N6 O8'
_chemical_formula_weight         780.29
_chemical_name_systematic
;catena-Poly[[[aquasilver(I)]-μ-4,4'-bipyridine-κ²N:N')]
4-aminobenzoate
 nitrate hydrate]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2595(4)
_cell_length_b                   17.3531(8)
_cell_length_c                   9.9267(4)
_cell_measurement_reflns_used    2847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.11
_cell_volume                     1385.01(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7782
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+0.2523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                2390
_reflns_number_total             2847
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2305.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2225401
_cod_database_fobs_code          2225401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9046(4) 0.7500 0.9999(4) 0.0234(8) Uani d S 1 . .
C C2 0.7795(4) 0.7500 1.0736(4) 0.0216(7) Uani d S 1 . .
H H2 0.8082 0.7500 1.1698 0.026 Uiso calc SR 1 . .
C C3 0.6139(4) 0.7500 1.0056(4) 0.0201(7) Uani d S 1 . .
H H3 0.5331 0.7500 1.0573 0.024 Uiso calc SR 1 . .
C C4 0.5645(4) 0.7500 0.8621(3) 0.0198(7) Uani d S 1 . .
C C5 0.6902(4) 0.7500 0.7886(4) 0.0215(7) Uani d S 1 . .
H H5 0.6610 0.7500 0.6924 0.026 Uiso calc SR 1 . .
C C6 0.8556(4) 0.7500 0.8547(4) 0.0240(8) Uani d S 1 . .
H H6 0.9361 0.7500 0.8027 0.029 Uiso calc SR 1 . .
C C7 0.3820(4) 0.7500 0.7909(3) 0.0198(7) Uani d S 1 . .
C C8 0.6051(3) 0.95341(14) 0.7979(2) 0.0211(5) Uani d . 1 . .
H H8 0.5907 0.9099 0.7417 0.025 Uiso calc R 1 . .
C C9 0.7206(3) 0.95076(14) 0.9219(2) 0.0203(5) Uani d . 1 . .
H H9 0.7822 0.9061 0.9477 0.024 Uiso calc R 1 . .
C C10 0.7458(3) 1.01485(13) 1.0091(2) 0.0156(5) Uani d . 1 . .
C C11 0.6492(3) 1.07948(14) 0.9627(2) 0.0204(5) Uani d . 1 . .
H H11 0.6611 1.1238 1.0166 0.025 Uiso calc R 1 . .
C C12 0.5365(3) 1.07780(14) 0.8371(2) 0.0219(5) Uani d . 1 . .
H H12 0.4739 1.1218 0.8082 0.026 Uiso calc R 1 . .
C C13 1.0736(3) 0.94885(15) 1.3175(2) 0.0235(5) Uani d . 1 . .
H H13 1.1264 0.9031 1.3512 0.028 Uiso calc R 1 . .
C C14 0.9522(3) 0.94648(14) 1.1975(2) 0.0238(5) Uani d . 1 . .
H H14 0.9241 0.8998 1.1523 0.029 Uiso calc R 1 . .
C C15 0.8700(3) 1.01438(13) 1.1424(2) 0.0172(5) Uani d . 1 . .
C C16 0.9155(3) 1.08119(14) 1.2193(2) 0.0210(5) Uani d . 1 . .
H H16 0.8627 1.1276 1.1897 0.025 Uiso calc R 1 . .
C C17 1.0384(3) 1.07876(14) 1.3392(2) 0.0231(5) Uani d . 1 . .
H H17 1.0664 1.1243 1.3883 0.028 Uiso calc R 1 . .
N N1 1.0689(4) 0.7500 1.0676(4) 0.0366(8) Uani d SD 1 . .
N N2 0.5122(2) 1.01603(11) 0.7543(2) 0.0180(4) Uani d . 1 . .
N N3 1.1201(2) 1.01423(11) 1.3889(2) 0.0206(4) Uani d . 1 . .
N N4 0.6731(4) 0.7500 0.3860(3) 0.0293(7) Uani d S 1 . .
O O1 0.3438(3) 0.7500 0.6599(3) 0.0305(6) Uani d S 1 . .
O O2 0.2780(3) 0.7500 0.8655(2) 0.0234(5) Uani d S 1 . .
O O1W 0.4203(2) 0.62838(10) 0.50869(19) 0.0327(4) Uani d D 1 . .
O O2W 0.0951(4) 0.7500 0.3901(3) 0.0499(8) Uani d SD 1 . .
O O4 0.5190(3) 0.7500 0.3396(3) 0.0365(7) Uani d S 1 . .
O O5 0.7501(3) 0.68814(12) 0.4064(2) 0.0511(6) Uani d . 1 . .
Ag Ag1 0.32721(2) 1.014048(12) 0.563502(18) 0.02456(8) Uani d . 1 . .
H H1A 1.099(5) 0.7500 1.155(2) 0.046(14) Uiso d SD 1 . .
H H1B 1.143(4) 0.7500 1.021(4) 0.044(13) Uiso d SD 1 . .
H HW11 0.400(4) 0.6633(16) 0.562(3) 0.065 Uiso d D 1 . .
H HW12 0.448(4) 0.6508(18) 0.443(2) 0.065 Uiso d D 1 . .
H HW21 0.154(4) 0.7500 0.472(3) 0.065 Uiso d SD 1 . .
H HW22 -0.004(3) 0.7500 0.404(4) 0.065 Uiso d SD 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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ag1 N2 1_454 . 172.70(7) y
N3 Ag1 O1W 1_454 4_575 92.88(6) y
N2 Ag1 O1W . 4_575 90.84(6) y
C12 N2 C8 . . 117.1(2) ?
C12 N2 Ag1 . . 122.13(15) ?
C8 N2 Ag1 . . 120.71(16) ?
C17 N3 C13 . . 116.8(2) ?
C17 N3 Ag1 . 1_656 122.74(16) ?
C13 N3 Ag1 . 1_656 120.27(16) ?
N2 C8 C9 . . 122.9(2) ?
N2 C8 H8 . . 118.5 ?
C9 C8 H8 . . 118.5 ?
C8 C9 C10 . . 120.2(2) ?
C8 C9 H9 . . 119.9 ?
C10 C9 H9 . . 119.9 ?
C11 C10 C9 . . 116.4(2) ?
C11 C10 C15 . . 121.9(2) ?
C9 C10 C15 . . 121.7(2) ?
C12 C11 C10 . . 120.1(2) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
N2 C12 C11 . . 123.3(2) ?
N2 C12 H12 . . 118.3 ?
C11 C12 H12 . . 118.3 ?
N3 C13 C14 . . 123.1(2) ?
N3 C13 H13 . . 118.4 ?
C14 C13 H13 . . 118.4 ?
C13 C14 C15 . . 120.3(2) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C16 C15 C14 . . 116.1(2) ?
C16 C15 C10 . . 122.1(2) ?
C14 C15 C10 . . 121.8(2) ?
C17 C16 C15 . . 120.1(2) ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
N3 C17 C16 . . 123.6(2) ?
N3 C17 H17 . . 118.2 ?
C16 C17 H17 . . 118.2 ?
C1 N1 H1A . . 122(3) ?
C1 N1 H1B . . 119(3) ?
H1A N1 H1B . . 119(3) ?
N1 C1 C2 . . 120.8(3) ?
N1 C1 C6 . . 121.6(3) ?
C2 C1 C6 . . 117.6(3) ?
C3 C2 C1 . . 120.9(3) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C2 C3 C4 . . 121.8(3) ?
C2 C3 H3 . . 119.1 ?
C4 C3 H3 . . 119.1 ?
C3 C4 C5 . . 117.1(3) ?
C3 C4 C7 . . 120.4(3) ?
C5 C4 C7 . . 122.5(3) ?
C6 C5 C4 . . 121.8(3) ?
C6 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C5 C6 C1 . . 120.8(3) ?
C5 C6 H6 . . 119.6 ?
C1 C6 H6 . . 119.6 ?
O2 C7 O1 . . 124.2(3) ?
O2 C7 C4 . . 117.9(3) ?
O1 C7 C4 . . 117.9(3) ?
O5 N4 O5 . 4_575 119.9(3) ?
O5 N4 O4 . . 120.02(16) ?
O5 N4 O4 4_575 . 120.02(16) ?
HW11 O1W HW12 . . 107(3) ?
HW21 O2W HW22 . . 102(3) ?
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 N3 1_454 2.139(2) y
Ag1 N2 . 2.1444(19) y
Ag1 O1W 4_575 2.6799(17) y
N2 C12 . 1.337(3) ?
N2 C8 . 1.344(3) ?
N3 C17 . 1.342(3) ?
N3 C13 . 1.346(3) ?
N3 Ag1 1_656 2.139(2) ?
C8 C9 . 1.374(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.396(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.392(3) ?
C10 C15 . 1.477(3) ?
C11 C12 . 1.375(3) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.371(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.407(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.392(3) ?
C16 C17 . 1.377(3) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
O1 C7 . 1.266(4) ?
O2 C7 . 1.255(4) ?
N1 C1 . 1.369(4) ?
N1 H1A . 0.85(4) ?
N1 H1B . 0.85(4) ?
C1 C2 . 1.396(5) ?
C1 C6 . 1.405(5) ?
C2 C3 . 1.380(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.389(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.399(4) ?
C4 C7 . 1.511(4) ?
C5 C6 . 1.373(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
O4 N4 . 1.251(4) ?
O5 N4 . 1.240(2) ?
N4 O5 4_575 1.240(2) ?
O1W HW11 . 0.85(2) ?
O1W HW12 . 0.85(2) ?
O2W HW21 . 0.85(2) ?
O2W HW22 . 0.85(2) ?
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
N1 H1A O2W 1_656 0.85(4) 2.34(2) 3.160(5) 162.6
N1 H1B O2 1_655 0.85(4) 2.10(4) 2.932(4) 166.5
O1W HW11 O1 . 0.85(3) 1.91(3) 2.747(2) 172(3)
O1W HW12 O4 . 0.83(3) 2.15(3) 2.927(3) 154(3)
O2W HW21 O1 . 0.85(3) 2.14(3) 2.979(4) 169(3)
O2W HW22 O5 1_455 0.86(3) 2.30(2) 3.084(3) 151
O2W HW22 O5 4_475 0.86(3) 2.30(2) 3.084(3) 151
O2W HW22 N4 1_455 0.86(3) 2.63(3) 3.476(4) 167
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 Ag1 N2 C12 1_454 . . . -61.6(6) ?
N3 Ag1 N2 C8 1_454 . . . 116.0(6) ?
C12 N2 C8 C9 . . . . 0.4(3) ?
Ag1 N2 C8 C9 . . . . -177.37(18) ?
N2 C8 C9 C10 . . . . 0.0(4) ?
C8 C9 C10 C11 . . . . -0.3(3) ?
C8 C9 C10 C15 . . . . -179.3(2) ?
C9 C10 C11 C12 . . . . 0.1(3) ?
C15 C10 C11 C12 . . . . 179.2(2) ?
C8 N2 C12 C11 . . . . -0.6(4) ?
Ag1 N2 C12 C11 . . . . 177.15(18) ?
C10 C11 C12 N2 . . . . 0.3(4) ?
C17 N3 C13 C14 . . . . 1.6(4) ?
Ag1 N3 C13 C14 1_656 . . . -173.80(19) ?
N3 C13 C14 C15 . . . . 0.4(4) ?
C13 C14 C15 C16 . . . . -2.3(4) ?
C13 C14 C15 C10 . . . . 176.3(2) ?
C11 C10 C15 C16 . . . . -9.7(4) ?
C9 C10 C15 C16 . . . . 169.3(2) ?
C11 C10 C15 C14 . . . . 171.8(2) ?
C9 C10 C15 C14 . . . . -9.2(4) ?
C14 C15 C16 C17 . . . . 2.1(4) ?
C10 C15 C16 C17 . . . . -176.4(2) ?
C13 N3 C17 C16 . . . . -1.8(4) ?
Ag1 N3 C17 C16 1_656 . . . 173.52(19) ?
C15 C16 C17 N3 . . . . -0.1(4) ?
N1 C1 C2 C3 . . . . 180.000(2) ?
C6 C1 C2 C3 . . . . 0.000(2) ?
C1 C2 C3 C4 . . . . 0.000(2) ?
C2 C3 C4 C5 . . . . 0.000(2) ?
C2 C3 C4 C7 . . . . 180.000(2) ?
C3 C4 C5 C6 . . . . 0.000(2) ?
C7 C4 C5 C6 . . . . 180.0000(10) ?
C4 C5 C6 C1 . . . . 0.000(2) ?
N1 C1 C6 C5 . . . . 180.000(2) ?
C2 C1 C6 C5 . . . . 0.000(2) ?
C3 C4 C7 O2 . . . . 0.0000(10) ?
C5 C4 C7 O2 . . . . 180.0000(10) ?
C3 C4 C7 O1 . . . . 180.0000(10) ?
C5 C4 C7 O1 . . . . 0.0000(10) ?
