#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/44/2014470.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_2014470
loop_
_publ_author_name
'Wang, Yue'
'Okabe, Nobuo'
_publ_section_title
;
 catena-Poly[[(di-2-pyridylamine)silver(I)]-μ-nicotinato] and
 catena-poly[[(di-2-pyridylamine)silver(I)]-μ-2,6-dihydroxybenzoato]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m605
_journal_page_last               m608
_journal_paper_doi               10.1107/S0108270104026502
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ag (C6 H4 N O2) (C10 H9 N3)]'
_chemical_formula_moiety         'C16 H13 Ag N4 O2'
_chemical_formula_sum            'C16 H13 Ag N4 O2'
_chemical_formula_weight         401.17
_chemical_name_systematic
;
catena-Poly[[(di-2-pyridylamine-κ²N,N')silver(I)]-μ-nicotinato-
κ²N:O]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.96230(10)
_cell_length_b                   8.94870(10)
_cell_length_c                   21.8870(10)
_cell_measurement_reflns_used    12577
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1550.95(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2003)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2003)'
_computing_data_reduction
; CrystalStructure (Rigaku/MSC, 2004) and
  CRYSTALS (Watkin et al., 1996)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  WordPerfect
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and WinGX (Farrugia, 1999)'
_computing_structure_solution
; SIR97 (Altomare et al., 1999) and
  DIRDIF99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.017
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15058
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    (ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2779
_reflns_number_total             3530
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1780.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014470
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_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
_atom_site_type_symbol
Ag1 0.233689(19) 0.17553(2) 0.385416(8) 0.05460(7) Uani d . 1 . . Ag
O1 -0.58654(18) 0.3494(2) 0.29926(7) 0.0700(5) Uani d . 1 . . O
O2 -0.47617(17) 0.22560(18) 0.38149(7) 0.0622(4) Uani d . 1 . . O
N1 0.00773(19) 0.29422(18) 0.33394(8) 0.0467(4) Uani d . 1 . . N
N3 0.3099(2) -0.06456(17) 0.51457(7) 0.0467(4) Uani d . 1 . . N
H3 0.3630 -0.1119 0.5449 0.056 Uiso calc R 1 . . H
N11 0.1748(3) 0.1666(2) 0.48968(8) 0.0602(5) Uani d . 1 . . N
N21 0.2491(2) -0.07973(19) 0.40620(8) 0.0514(4) Uani d . 1 . . N
C2 -0.1497(2) 0.2719(2) 0.34789(9) 0.0423(4) Uani d . 1 . . C
H2 -0.1648 0.2061 0.3798 0.051 Uiso calc R 1 . . H
C3 -0.2906(2) 0.3390(2) 0.31856(8) 0.0359(4) Uani d . 1 . . C
C4 -0.2683(2) 0.4402(2) 0.27226(10) 0.0493(5) Uani d . 1 . . C
H4 -0.3603 0.4885 0.2512 0.059 Uiso calc R 1 . . H
C5 -0.1082(3) 0.4676(2) 0.25825(10) 0.0561(6) Uani d . 1 . . C
H5 -0.0895 0.5369 0.2280 0.067 Uiso calc R 1 . . H
C6 0.0257(2) 0.3920(2) 0.28912(9) 0.0493(5) Uani d . 1 . . C
H6 0.1337 0.4101 0.2782 0.059 Uiso calc R 1 . . H
C7 -0.4660(2) 0.3029(2) 0.33416(9) 0.0403(4) Uani d . 1 . . C
C12 0.2511(2) 0.0737(2) 0.53106(9) 0.0425(4) Uani d . 1 . . C
C13 0.2755(3) 0.1092(3) 0.59323(11) 0.0627(6) Uani d . 1 . . C
H13 0.3331 0.0436 0.6210 0.075 Uiso calc R 1 . . H
C14 0.2148(4) 0.2403(3) 0.61315(12) 0.0811(8) Uani d . 1 . . C
H14 0.2296 0.2650 0.6546 0.097 Uiso calc R 1 . . H
C15 0.1310(4) 0.3362(3) 0.57117(14) 0.0843(9) Uani d . 1 . . C
H15 0.0860 0.4257 0.5836 0.101 Uiso calc R 1 . . H
C16 0.1162(4) 0.2960(3) 0.51124(13) 0.0807(8) Uani d . 1 . . C
H16 0.0619 0.3620 0.4829 0.097 Uiso calc R 1 . . H
C22 0.3019(2) -0.1433(2) 0.45989(9) 0.0442(5) Uani d . 1 . . C
C23 0.3547(3) -0.2930(2) 0.46413(12) 0.0635(6) Uani d . 1 . . C
H23 0.3908 -0.3351 0.5021 0.076 Uiso calc R 1 . . H
C24 0.3522(4) -0.3759(3) 0.41163(14) 0.0801(8) Uani d . 1 . . C
H24 0.3871 -0.4751 0.4135 0.096 Uiso calc R 1 . . H
C25 0.2974(4) -0.3114(3) 0.35561(14) 0.0797(8) Uani d . 1 . . C
H25 0.2959 -0.3658 0.3193 0.096 Uiso calc R 1 . . H
C26 0.2462(3) -0.1671(3) 0.35497(12) 0.0679(7) Uani d . 1 . . C
H26 0.2067 -0.1249 0.3174 0.082 Uiso calc R 1 . . H
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
_geom_angle_publ_flag
N1 Ag1 N21 . . 125.12(6) y
N1 Ag1 O2 . 1_655 128.08(5) y
N21 Ag1 O2 . 1_655 99.28(6) y
N1 Ag1 N11 . . 105.36(6) y
N21 Ag1 N11 . . 77.97(6) y
O2 Ag1 N11 1_655 . 109.43(6) y
C7 O2 Ag1 . 1_455 106.39(12) ?
C6 N1 C2 . . 116.24(16) ?
C6 N1 Ag1 . . 121.92(12) ?
C2 N1 Ag1 . . 121.83(13) ?
C12 N3 C22 . . 133.95(17) ?
C12 N3 H3 . . 113.0 ?
C22 N3 H3 . . 113.0 ?
C12 N11 C16 . . 116.6(2) ?
C12 N11 Ag1 . . 123.57(14) ?
C16 N11 Ag1 . . 114.61(15) ?
C22 N21 C26 . . 117.15(19) ?
C22 N21 Ag1 . . 126.55(14) ?
C26 N21 Ag1 . . 113.90(15) ?
N1 C2 C3 . . 124.66(17) ?
N1 C2 H2 . . 117.7 ?
C3 C2 H2 . . 117.7 ?
C2 C3 C4 . . 117.90(17) ?
C2 C3 C7 . . 122.16(17) ?
C4 C3 C7 . . 119.93(16) ?
C5 C4 C3 . . 118.44(18) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
C4 C5 C6 . . 119.69(19) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
N1 C6 C5 . . 123.04(18) ?
N1 C6 H6 . . 118.5 ?
C5 C6 H6 . . 118.5 ?
O1 C7 O2 . . 125.66(19) ?
O1 C7 C3 . . 117.81(18) ?
O2 C7 C3 . . 116.52(17) ?
N11 C12 N3 . . 121.65(18) ?
N11 C12 C13 . . 122.08(19) ?
N3 C12 C13 . . 116.27(18) ?
C14 C13 C12 . . 119.6(2) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 119.2(2) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C16 C15 C14 . . 117.9(2) ?
C16 C15 H15 . . 121.1 ?
C14 C15 H15 . . 121.1 ?
N11 C16 C15 . . 124.6(2) ?
N11 C16 H16 . . 117.7 ?
C15 C16 H16 . . 117.7 ?
N21 C22 N3 . . 121.78(17) ?
N21 C22 C23 . . 122.0(2) ?
N3 C22 C23 . . 116.22(19) ?
C24 C23 C22 . . 119.0(2) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C23 C24 C25 . . 119.6(3) ?
C23 C24 H24 . . 120.2 ?
C25 C24 H24 . . 120.2 ?
C26 C25 C24 . . 118.3(3) ?
C26 C25 H25 . . 120.9 ?
C24 C25 H25 . . 120.9 ?
C25 C26 N21 . . 124.0(2) ?
C25 C26 H26 . . 118.0 ?
N21 C26 H26 . . 118.0 ?
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 . 2.2827(15) y
Ag1 N11 . 2.3785(18) y
Ag1 N21 . 2.3298(18) y
Ag1 O2 1_655 2.3636(14) y
O1 C7 . 1.235(2) ?
O2 C7 . 1.255(2) ?
O2 Ag1 1_455 2.3636(14) ?
N1 C6 . 1.334(2) ?
N1 C2 . 1.336(2) ?
N3 C12 . 1.384(2) ?
N3 C22 . 1.385(2) ?
N3 H3 . 0.86 ?
N11 C12 . 1.329(2) ?
N11 C16 . 1.351(3) ?
N21 C22 . 1.333(3) ?
N21 C26 . 1.365(3) ?
C2 C3 . 1.372(3) ?
C2 H2 . 0.93 ?
C3 C4 . 1.385(3) ?
C3 C7 . 1.507(3) ?
C4 C5 . 1.364(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.378(3) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C12 C13 . 1.391(3) ?
C13 C14 . 1.358(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.378(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.353(4) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C22 C23 . 1.405(3) ?
C23 C24 . 1.366(3) ?
C23 H23 . 0.93 ?
C24 C25 . 1.384(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.354(3) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
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
N3 H3 O2 3_556 0.86 2.03 2.894(2) 176.9 y
C6 H6 O1 1_655 0.93 2.29 3.096(2) 144.2 y
