#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/77/2217715.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_2217715
loop_
_publ_author_name
'Ma, Yu-Tao'
'Sun, Bai-Wang'
'Ng, Seik Weng'
_publ_section_title
;catena-Poly[[silver(I)-μ-[N-(4-pyridylmethyl)pyridine-4-carboxamide-κ²N:N']]
 nitrate monohydrate]
;
_journal_coeditor_code           BG2109
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m470
_journal_paper_doi               10.1107/S1600536807049082
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ag (C12 H11 N3 O)] N O3 , H2 O'
_chemical_formula_moiety         'C12 H11 Ag N3 O + , N O3 - , H2 O'
_chemical_formula_sum            'C12 H13 Ag N4 O5'
_chemical_formula_weight         401.13
_chemical_name_systematic
;
catena-Poly[[silver(I)-μ-[N-(4-pyridylmethyl)pyridine-4-
carboxamide-κ²N:N']] nitrate monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.912(7)
_cell_length_b                   9.021(5)
_cell_length_c                   24.520(10)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2856(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25888
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0526
_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)+(0.0589P)²+5.5451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                2433
_reflns_number_total             3249
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2109.cif
_cod_data_source_block           I
_cod_database_code               2217715
_cod_database_fobs_code          2217715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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 0.16581(3) 0.61149(5) 0.002207(15) 0.05996(18) Uani d . 1
O O1 0.1859(3) 0.1438(4) 0.23653(13) 0.0598(9) Uani d . 1
O O2 0.3756(4) 0.6914(6) 0.00374(16) 0.0905(14) Uani d . 1
O O3 0.5035(4) 0.7095(7) -0.0481(2) 0.1077(17) Uani d . 1
O O4 0.3682(5) 0.8329(7) -0.0644(2) 0.118(2) Uani d . 1
O O1W 0.5539(3) 0.2042(5) 0.17401(17) 0.0660(10) Uani d D 1
H H1W1 0.608(3) 0.189(8) 0.193(2) 0.10(2) Uiso d D 1
H H1W2 0.562(8) 0.176(10) 0.1412(13) 0.15(4) Uiso d D 1
N N1 0.1990(3) 0.4795(4) 0.07408(14) 0.0448(8) Uani d . 1
N N2 0.3572(3) 0.1578(4) 0.22161(14) 0.0458(9) Uani d D 1
H H2N 0.408(3) 0.198(5) 0.2048(19) 0.061(16) Uiso d D 1
N N3 0.3656(3) 0.2837(4) 0.42466(15) 0.0470(9) Uani d . 1
N N4 0.4163(3) 0.7500(4) -0.03557(16) 0.0469(9) Uani d . 1
C C1 0.1231(4) 0.4240(6) 0.1046(2) 0.0567(12) Uani d . 1
H H1 0.0551 0.4506 0.0967 0.068 Uiso calc R 1
C C2 0.1412(4) 0.3281(6) 0.14763(19) 0.0528(12) Uani d . 1
H H2 0.0859 0.2895 0.1674 0.063 Uiso calc R 1
C C3 0.2413(3) 0.2900(4) 0.16112(14) 0.0377(9) Uani d . 1
C C4 0.3201(4) 0.3498(6) 0.1298(2) 0.0524(12) Uani d . 1
H H4 0.3890 0.3279 0.1376 0.063 Uiso calc R 1
C C5 0.2952(4) 0.4425(6) 0.08692(19) 0.0513(11) Uani d . 1
H H5 0.3489 0.4809 0.0659 0.062 Uiso calc R 1
C C6 0.2592(4) 0.1894(5) 0.20953(15) 0.0417(9) Uani d . 1
C C7 0.3844(4) 0.0665(5) 0.26853(17) 0.0487(11) Uani d . 1
H H7A 0.4547 0.0307 0.2639 0.058 Uiso calc R 1
H H7B 0.3390 -0.0191 0.2694 0.058 Uiso calc R 1
C C8 0.3770(3) 0.1465(4) 0.32274(16) 0.0379(9) Uani d . 1
C C9 0.3479(4) 0.2929(5) 0.32757(19) 0.0474(11) Uani d . 1
H H9A 0.3325 0.3486 0.2967 0.057 Uiso calc R 1
C C10 0.3418(4) 0.3559(5) 0.3786(2) 0.0515(12) Uani d . 1
H H10 0.3201 0.4540 0.3812 0.062 Uiso calc R 1
C C11 0.3960(4) 0.1419(5) 0.41994(18) 0.0514(11) Uani d . 1
H H11 0.4134 0.0895 0.4513 0.062 Uiso calc R 1
C C12 0.4021(4) 0.0715(5) 0.37027(17) 0.0482(11) Uani d . 1
H H12 0.4233 -0.0270 0.3686 0.058 Uiso calc R 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'
Ag Ag -0.8971 1.1015 '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'
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
N3 Ag1 N1 2_564 . 172.52(14)
N3 Ag1 O2 2_564 . 94.61(13)
N1 Ag1 O2 . . 86.53(14)
N3 Ag1 O3 2_564 3_465 87.80(15)
N1 Ag1 O3 . 3_465 97.73(15)
O2 Ag1 O3 . 3_465 123.69(16)
N4 O2 Ag1 . . 121.2(4)
H1W1 O1W H1W2 . . 111(8)
C5 N1 C1 . . 117.5(4)
C5 N1 Ag1 . . 121.1(3)
C1 N1 Ag1 . . 121.2(3)
C6 N2 C7 . . 121.8(4)
C6 N2 H2N . . 122(4)
C7 N2 H2N . . 116(4)
C10 N3 C11 . . 117.2(4)
C10 N3 Ag1 . 2_565 119.1(3)
C11 N3 Ag1 . 2_565 123.2(3)
O4 N4 O2 . . 120.8(5)
O4 N4 O3 . . 120.9(5)
O2 N4 O3 . . 117.8(5)
N1 C1 C2 . . 122.6(5)
N1 C1 H1 . . 118.7
C2 C1 H1 . . 118.7
C3 C2 C1 . . 119.8(4)
C3 C2 H2 . . 120.1
C1 C2 H2 . . 120.1
C2 C3 C4 . . 117.4(4)
C2 C3 C6 . . 118.8(4)
C4 C3 C6 . . 123.8(4)
C5 C4 C3 . . 119.1(4)
C5 C4 H4 . . 120.4
C3 C4 H4 . . 120.4
N1 C5 C4 . . 123.5(4)
N1 C5 H5 . . 118.3
C4 C5 H5 . . 118.3
O1 C6 N2 . . 122.8(4)
O1 C6 C3 . . 120.5(4)
N2 C6 C3 . . 116.7(4)
N2 C7 C8 . . 114.0(4)
N2 C7 H7A . . 108.7
C8 C7 H7A . . 108.7
N2 C7 H7B . . 108.7
C8 C7 H7B . . 108.7
H7A C7 H7B . . 107.6
C9 C8 C12 . . 117.4(4)
C9 C8 C7 . . 123.3(4)
C12 C8 C7 . . 119.3(4)
C10 C9 C8 . . 119.3(4)
C10 C9 H9A . . 120.4
C8 C9 H9A . . 120.4
N3 C10 C9 . . 123.5(4)
N3 C10 H10 . . 118.2
C9 C10 H10 . . 118.2
N3 C11 C12 . . 122.2(4)
N3 C11 H11 . . 118.9
C12 C11 H11 . . 118.9
C11 C12 C8 . . 120.3(4)
C11 C12 H12 . . 119.8
C8 C12 H12 . . 119.8
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 2_564 2.162(4) y
Ag1 N1 . 2.170(4) y
Ag1 O2 . 2.803(6) y
Ag1 O3 3_465 2.874(6) y
O1 C6 . 1.226(5) ?
O2 N4 . 1.219(5) ?
O3 N4 . 1.223(6) ?
O4 N4 . 1.202(6) ?
O1W H1W1 . 0.85(4) ?
O1W H1W2 . 0.85(4) ?
N1 C5 . 1.325(6) ?
N1 C1 . 1.331(6) ?
N2 C6 . 1.330(6) ?
N2 C7 . 1.458(5) ?
N2 H2N . 0.86(4) ?
N3 C10 . 1.340(6) ?
N3 C11 . 1.343(6) ?
C1 C2 . 1.385(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.377(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.385(6) ?
C3 C6 . 1.512(5) ?
C4 C5 . 1.381(6) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C7 C8 . 1.516(6) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.378(6) ?
C8 C12 . 1.386(6) ?
C9 C10 . 1.377(6) ?
C9 H9A . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.376(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
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
N2 H2N O1W . 0.86(4) 2.04(2) 2.827(6) 154(5) y
O1W H1W1 O1 6_656 0.85(4) 2.05(3) 2.831(5) 154(7) y
O1W H1W2 O4 5_665 0.85(4) 2.09(4) 2.888(7) 157(9) 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
N3 Ag1 O2 N4 2_564 -7.1(5)
N1 Ag1 O2 N4 . 165.5(5)
O3 Ag1 O2 N4 3_465 -97.5(4)
O2 Ag1 N1 C5 . -17.8(4)
O3 Ag1 N1 C5 3_465 -141.4(4)
O2 Ag1 N1 C1 . 167.1(4)
O3 Ag1 N1 C1 3_465 43.5(4)
Ag1 O2 N4 O4 . 33.5(7)
Ag1 O2 N4 O3 . -138.7(4)
C5 N1 C1 C2 . -1.5(8)
Ag1 N1 C1 C2 . 173.8(4)
N1 C1 C2 C3 . 1.7(8)
C1 C2 C3 C4 . -0.7(7)
C1 C2 C3 C6 . 177.9(4)
C2 C3 C4 C5 . -0.5(7)
C6 C3 C4 C5 . -179.0(4)
C1 N1 C5 C4 . 0.2(8)
Ag1 N1 C5 C4 . -175.1(4)
C3 C4 C5 N1 . 0.8(8)
C7 N2 C6 O1 . -0.4(7)
C7 N2 C6 C3 . 177.7(4)
C2 C3 C6 O1 . -0.7(6)
C4 C3 C6 O1 . 177.8(4)
C2 C3 C6 N2 . -178.8(4)
C4 C3 C6 N2 . -0.3(6)
C6 N2 C7 C8 . -76.5(6)
N2 C7 C8 C9 . -0.5(7)
N2 C7 C8 C12 . -179.3(4)
C12 C8 C9 C10 . -2.1(7)
C7 C8 C9 C10 . 179.1(4)
C11 N3 C10 C9 . -0.6(7)
Ag1 N3 C10 C9 2_565 -172.5(4)
C8 C9 C10 N3 . 1.9(7)
C10 N3 C11 C12 . -0.5(7)
Ag1 N3 C11 C12 2_565 171.1(4)
N3 C11 C12 C8 . 0.2(8)
C9 C8 C12 C11 . 1.1(7)
C7 C8 C12 C11 . 180.0(5)
