#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/69/2226933.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_2226933
loop_
_publ_author_name
'Liu, Yong-Hao'
'Xu, Quan'
'Han, Zhi-You'
_publ_section_title
;
 catena-Poly[[(nitrato-κ²O,O')silver(I)]-μ-N,N'-bis(3-pyridylmethylidene)benzene-1,4-diamine]
;
_journal_coeditor_code           HY2324
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m903
_journal_paper_doi               10.1107/S1600536810025997
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (N O3) (C18 H14 N4)]'
_chemical_formula_moiety         'C18 H14 Ag N5 O3'
_chemical_formula_sum            'C18 H14 Ag N5 O3'
_chemical_formula_weight         456.21
_chemical_name_systematic
;
catena-Poly[[(nitrato-κ²O,O')silver(I)]-μ-
N,N'-bis(3-pyridylmethylidene)benzene-1,4-diamine]
;
_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                81.51(3)
_cell_angle_beta                 74.27(3)
_cell_angle_gamma                66.52(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2148(18)
_cell_length_b                   9.771(2)
_cell_length_c                   10.800(2)
_cell_measurement_reflns_used    3891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.07
_cell_volume                     857.6(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8493
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3163
_reflns_number_total             3891
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2324.cif
_cod_data_source_block           I
_cod_database_code               2226933
_cod_database_fobs_code          2226933
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 1.45799(2) 0.37548(2) 0.45603(2) 0.05309(11) Uani d . 1 . .
N N1 1.2254(3) 0.3738(2) 0.5682(2) 0.0379(5) Uani d . 1 . .
N N2 0.6797(3) 0.6198(2) 0.8049(2) 0.0394(5) Uani d . 1 . .
N N3 0.1476(3) 1.1322(2) 1.0027(2) 0.0451(5) Uani d . 1 . .
N N4 -0.3549(3) 1.3921(2) 1.2898(2) 0.0409(5) Uani d . 1 . .
N N5 1.7214(3) 0.1260(3) 0.5841(3) 0.0519(6) Uani d . 1 . .
O O1 1.8206(4) 0.0262(4) 0.6349(3) 0.0910(9) Uani d . 1 . .
O O2 1.6959(3) 0.2598(3) 0.5904(3) 0.0794(8) Uani d . 1 . .
O O3 1.6440(4) 0.0949(3) 0.5224(3) 0.0686(7) Uani d . 1 . .
C C1 1.2039(3) 0.2446(3) 0.5801(3) 0.0447(6) Uani d . 1 . .
H H1A 1.2915 0.1601 0.5462 0.054 Uiso calc R 1 . .
C C2 1.0576(4) 0.2313(3) 0.6405(3) 0.0530(7) Uani d . 1 . .
H H2A 1.0457 0.1405 0.6437 0.064 Uiso calc R 1 . .
C C3 0.9290(3) 0.3543(3) 0.6960(3) 0.0468(6) Uani d . 1 . .
H H3A 0.8302 0.3470 0.7394 0.056 Uiso calc R 1 . .
C C4 0.9491(3) 0.4889(3) 0.6862(2) 0.0338(5) Uani d . 1 . .
C C5 1.0982(3) 0.4942(3) 0.6205(2) 0.0358(5) Uani d . 1 . .
H H5A 1.1113 0.5850 0.6119 0.043 Uiso calc R 1 . .
C C6 0.8148(3) 0.6244(3) 0.7420(2) 0.0373(5) Uani d . 1 . .
H H6A 0.8299 0.7145 0.7306 0.045 Uiso calc R 1 . .
C C7 0.5498(3) 0.7521(3) 0.8539(2) 0.0356(5) Uani d . 1 . .
C C8 0.4388(3) 0.7368(3) 0.9655(3) 0.0426(6) Uani d . 1 . .
H H8A 0.4528 0.6424 1.0046 0.051 Uiso calc R 1 . .
C C9 0.3077(3) 0.8597(3) 1.0195(3) 0.0464(7) Uani d . 1 . .
H H9A 0.2364 0.8481 1.0960 0.056 Uiso calc R 1 . .
C C10 0.2824(3) 1.0000(3) 0.9596(2) 0.0379(5) Uani d . 1 . .
C C11 0.3917(4) 1.0142(3) 0.8472(3) 0.0492(7) Uani d . 1 . .
H H11A 0.3757 1.1081 0.8065 0.059 Uiso calc R 1 . .
C C12 0.5248(3) 0.8915(3) 0.7937(3) 0.0475(7) Uani d . 1 . .
H H12A 0.5968 0.9031 0.7176 0.057 Uiso calc R 1 . .
C C13 0.0370(3) 1.1306(3) 1.0983(3) 0.0421(6) Uani d . 1 . .
H H13A 0.0434 1.0412 1.1449 0.051 Uiso calc R 1 . .
C C14 -0.1040(3) 1.2686(3) 1.1388(2) 0.0372(5) Uani d . 1 . .
C C15 -0.2228(3) 1.2683(3) 1.2502(3) 0.0405(6) Uani d . 1 . .
H H15A -0.2108 1.1795 1.2992 0.049 Uiso calc R 1 . .
C C16 -0.3680(3) 1.5191(3) 1.2194(3) 0.0432(6) Uani d . 1 . .
H H16A -0.4579 1.6051 1.2464 0.052 Uiso calc R 1 . .
C C17 -0.2541(3) 1.5289(3) 1.1081(3) 0.0456(6) Uani d . 1 . .
H H17A -0.2665 1.6197 1.0622 0.055 Uiso calc R 1 . .
C C18 -0.1215(3) 1.4008(3) 1.0666(3) 0.0408(6) Uani d . 1 . .
H H18A -0.0447 1.4036 0.9909 0.049 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'
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
N1 Ag1 N4 . 1_744 159.44(9) ?
N1 Ag1 Ag1 . 2_866 111.41(6) ?
N4 Ag1 Ag1 1_744 2_866 79.97(7) ?
N1 Ag1 O2 . . 112.93(10) ?
N1 Ag1 O3 . . 97.63(10) ?
N4 Ag1 O2 1_744 . 87.07(9) ?
N4 Ag1 O3 1_744 . 92.98(9) ?
C1 N1 C5 . . 117.7(2) ?
C1 N1 Ag1 . . 117.05(16) ?
C5 N1 Ag1 . . 125.13(18) ?
C6 N2 C7 . . 120.2(2) ?
C13 N3 C10 . . 121.8(2) ?
C16 N4 C15 . . 117.8(2) ?
C16 N4 Ag1 . 1_366 122.67(17) ?
C15 N4 Ag1 . 1_366 119.45(18) ?
O1 N5 O3 . . 119.9(3) ?
O1 N5 O2 . . 122.2(3) ?
O3 N5 O2 . . 117.9(3) ?
N1 C1 C2 . . 122.8(2) ?
N1 C1 H1A . . 118.6 ?
C2 C1 H1A . . 118.6 ?
C1 C2 C3 . . 119.1(3) ?
C1 C2 H2A . . 120.5 ?
C3 C2 H2A . . 120.5 ?
C2 C3 C4 . . 119.1(3) ?
C2 C3 H3A . . 120.5 ?
C4 C3 H3A . . 120.5 ?
C5 C4 C3 . . 118.3(2) ?
C5 C4 C6 . . 120.4(2) ?
C3 C4 C6 . . 121.3(2) ?
N1 C5 C4 . . 123.0(2) ?
N1 C5 H5A . . 118.5 ?
C4 C5 H5A . . 118.5 ?
N2 C6 C4 . . 120.9(2) ?
N2 C6 H6A . . 119.6 ?
C4 C6 H6A . . 119.6 ?
C12 C7 C8 . . 119.2(2) ?
C12 C7 N2 . . 123.7(2) ?
C8 C7 N2 . . 117.0(2) ?
C9 C8 C7 . . 121.0(2) ?
C9 C8 H8A . . 119.5 ?
C7 C8 H8A . . 119.5 ?
C8 C9 C10 . . 120.0(2) ?
C8 C9 H9A . . 120.0 ?
C10 C9 H9A . . 120.0 ?
C11 C10 C9 . . 118.7(2) ?
C11 C10 N3 . . 116.5(2) ?
C9 C10 N3 . . 124.8(2) ?
C10 C11 C12 . . 121.4(3) ?
C10 C11 H11A . . 119.3 ?
C12 C11 H11A . . 119.3 ?
C7 C12 C11 . . 119.6(2) ?
C7 C12 H12A . . 120.2 ?
C11 C12 H12A . . 120.2 ?
N3 C13 C14 . . 120.8(2) ?
N3 C13 H13A . . 119.6 ?
C14 C13 H13A . . 119.6 ?
C18 C14 C15 . . 118.7(2) ?
C18 C14 C13 . . 120.7(2) ?
C15 C14 C13 . . 120.7(2) ?
N4 C15 C14 . . 122.5(2) ?
N4 C15 H15A . . 118.8 ?
C14 C15 H15A . . 118.8 ?
N4 C16 C17 . . 123.2(2) ?
N4 C16 H16A . . 118.4 ?
C17 C16 H16A . . 118.4 ?
C18 C17 C16 . . 118.5(3) ?
C18 C17 H17A . . 120.7 ?
C16 C17 H17A . . 120.7 ?
C14 C18 C17 . . 119.3(2) ?
C14 C18 H18A . . 120.3 ?
C17 C18 H18A . . 120.3 ?
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 N1 . 2.162(2) y
Ag1 N4 1_744 2.163(2) y
Ag1 O2 . 2.731(3) y
Ag1 O3 . 2.704(3) y
Ag1 Ag1 2_866 3.1631(8) ?
N1 C1 . 1.337(4) ?
N1 C5 . 1.347(3) ?
N2 C6 . 1.261(3) ?
N2 C7 . 1.417(3) ?
N3 C13 . 1.242(3) ?
N3 C10 . 1.419(3) ?
N4 C16 . 1.336(4) ?
N4 C15 . 1.351(3) ?
N5 O1 . 1.221(4) ?
N5 O3 . 1.240(4) ?
N5 O2 . 1.242(4) ?
C1 C2 . 1.378(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.379(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.385(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.382(3) ?
C4 C6 . 1.474(3) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C12 . 1.378(4) ?
C7 C8 . 1.386(3) ?
C8 C9 . 1.382(3) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.385(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.381(4) ?
C11 C12 . 1.388(4) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.472(3) ?
C13 H13A . 0.9300 ?
C14 C18 . 1.382(4) ?
C14 C15 . 1.390(3) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.385(4) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.382(4) ?
C17 H17A . 0.9300 ?
C18 H18A . 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
C1 H1A O3 2_856 0.93 2.50 3.276(4) 141
C16 H16A O2 2_677 0.93 2.44 3.280(4) 151
