#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:43:10 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301803 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/75/2207544.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_2207544
loop_
_publ_author_name
'Li, Yu-Guang'
'Zhu, Hai-Liang'
'Song, Yu'
'Ng, Seik Weng'
_publ_section_title
;
 Bis[bis(4-aminopyridine-κN¹)silver(I)] terephthalate
 decahydrate
;
_journal_coeditor_code           HB6298
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2564
_journal_page_last               m2565
_journal_paper_doi               10.1107/S160053680503597X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ag (C5 H6 N2)2]2 (C8 H4 O4), 10H2 O'
_chemical_formula_moiety         '2C10 H12 Ag N4 +, C8 H4 O4 2-, 10H2 O'
_chemical_formula_sum            'C28 H48 Ag2 N8 O14'
_chemical_formula_weight         936.48
_chemical_name_systematic
;
Bis[bis(4-aminopyridine-\kN¹)silver(I)] terephthalate decahydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.6850(10)
_cell_angle_beta                 93.4180(10)
_cell_angle_gamma                95.9060(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1463(5)
_cell_length_b                   10.7369(6)
_cell_length_c                   10.9623(7)
_cell_measurement_reflns_used    3817
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.4
_cell_volume                     974.58(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and 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  0.018
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6098
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.032
_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)+(0.0673P)²+0.0987P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                3955
_reflns_number_total             4294
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6298.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        974.60(10)
_cod_database_code               2207544
_cod_database_fobs_code          2207544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
Ag1 0.46403(2) 0.27141(2) 0.29765(2) 0.0542(2) Uani d . 1 Ag
O1 0.4018(2) 0.1967(2) 0.6807(2) 0.0403(4) Uani d . 1 O
O2 0.6429(2) 0.2177(2) 0.7348(2) 0.0488(4) Uani d . 1 O
O1w -0.0688(2) 0.9168(2) 0.6409(2) 0.0541(5) Uani d D 1 O
O2w -0.3595(2) 0.9397(2) 0.5970(2) 0.0488(4) Uani d D 1 O
O3w 0.1013(2) 0.1597(2) 0.6471(2) 0.0492(4) Uani d D 1 O
O4w -0.0697(2) 0.3280(2) 0.8240(2) 0.0523(5) Uani d D 1 O
O5w 0.0195(3) 0.3774(2) 1.0951(2) 0.0599(5) Uani d D 1 O
N1 0.3337(2) 0.4140(2) 0.4203(2) 0.0426(5) Uani d . 1 N
N2 0.0754(3) 0.6860(2) 0.6698(2) 0.0464(5) Uani d D 1 N
N3 0.6027(2) 0.1426(2) 0.1700(2) 0.0438(5) Uani d . 1 N
N4 0.8458(4) -0.1277(3) -0.1000(3) 0.0610(7) Uani d D 1 N
C1 0.2889(3) 0.5175(3) 0.3944(3) 0.0494(6) Uani d . 1 C
C2 0.2066(3) 0.6110(3) 0.4741(3) 0.0462(6) Uani d . 1 C
C3 0.1600(3) 0.6010(2) 0.5900(2) 0.0370(5) Uani d . 1 C
C4 0.2110(3) 0.4955(3) 0.6189(3) 0.0441(5) Uani d . 1 C
C5 0.2939(3) 0.4088(3) 0.5351(3) 0.0461(6) Uani d . 1 C
C6 0.6447(3) 0.0340(3) 0.1874(3) 0.0477(6) Uani d . 1 C
C7 0.7274(3) -0.0549(3) 0.1032(3) 0.0456(6) Uani d . 1 C
C8 0.7721(3) -0.0383(3) -0.0102(2) 0.0410(5) Uani d . 1 C
C9 0.7307(3) 0.0775(3) -0.0257(3) 0.0470(6) Uani d . 1 C
C10 0.6476(3) 0.1616(3) 0.0638(3) 0.0467(6) Uani d . 1 C
C11 0.5192(2) 0.2567(2) 0.7570(2) 0.0307(4) Uani d . 1 C
C12 0.5092(2) 0.3836(2) 0.8828(2) 0.0299(4) Uani d . 1 C
C13 0.3742(2) 0.4279(2) 0.9156(2) 0.0393(5) Uani d . 1 C
C14 0.3652(3) 0.5438(2) 1.0315(2) 0.0416(5) Uani d . 1 C
H1 0.3158 0.5259 0.3173 0.059 Uiso calc R 1 H
H2 0.1814 0.6814 0.4516 0.055 Uiso calc R 1 H
H4 0.1875 0.4854 0.6961 0.053 Uiso calc R 1 H
H5 0.3257 0.3407 0.5580 0.055 Uiso calc R 1 H
H6 0.6160 0.0188 0.2608 0.057 Uiso calc R 1 H
H7 0.7545 -0.1275 0.1211 0.055 Uiso calc R 1 H
H9 0.7598 0.0969 -0.0967 0.056 Uiso calc R 1 H
H10 0.6208 0.2366 0.0500 0.056 Uiso calc R 1 H
H13 0.2885 0.3796 0.8594 0.047 Uiso calc R 1 H
H14 0.2737 0.5728 1.0516 0.050 Uiso calc R 1 H
H2n1 0.045(4) 0.749(3) 0.651(3) 0.050(10) Uiso d D 1 H
H2n2 0.049(3) 0.673(4) 0.737(2) 0.050(10) Uiso d D 1 H
H4n1 0.864(5) -0.195(3) -0.081(5) 0.090(10) Uiso d D 1 H
H4n2 0.882(4) -0.096(4) -0.152(4) 0.080(10) Uiso d D 1 H
H1w1 -0.158(2) 0.925(3) 0.626(3) 0.050(10) Uiso d D 1 H
H1w2 -0.013(3) 0.990(2) 0.653(4) 0.070(10) Uiso d D 1 H
H2w1 -0.384(4) 0.909(3) 0.5130(10) 0.070(10) Uiso d D 1 H
H2w2 -0.358(3) 1.0250(10) 0.626(3) 0.050(10) Uiso d D 1 H
H3w1 0.1940(10) 0.174(4) 0.666(4) 0.090(10) Uiso d D 1 H
H3w2 0.077(4) 0.146(4) 0.567(2) 0.070(10) Uiso d D 1 H
H4w1 -0.157(2) 0.291(3) 0.789(3) 0.060(10) Uiso d D 1 H
H4w2 -0.009(3) 0.279(3) 0.778(3) 0.060(10) Uiso d D 1 H
H5w1 -0.017(4) 0.358(4) 1.017(2) 0.070(10) Uiso d D 1 H
H5w2 0.034(4) 0.4630(10) 1.118(4) 0.070(10) Uiso d D 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'
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
_geom_angle_publ_flag
N1 Ag1 N3 . 174.90(10) y
C1 N1 C5 . 115.2(2) no
C1 N1 Ag1 . 124.0(2) no
C5 N1 Ag1 . 120.8(2) no
C10 N3 C6 . 116.4(2) no
C10 N3 Ag1 . 121.6(2) no
C6 N3 Ag1 . 121.9(2) no
N1 C1 C2 . 124.3(2) no
C1 C2 C3 . 120.2(2) no
N2 C3 C2 . 123.3(2) no
N2 C3 C4 . 121.4(2) no
C2 C3 C4 . 115.3(2) no
C5 C4 C3 . 120.3(2) no
N1 C5 C4 . 124.6(2) no
N3 C6 C7 . 123.4(2) no
C6 C7 C8 . 120.8(2) no
N4 C8 C7 . 122.9(2) no
N4 C8 C9 . 121.8(2) no
C7 C8 C9 . 115.3(2) no
C10 C9 C8 . 120.1(2) no
N3 C10 C9 . 124.0(2) no
O2 C11 O1 . 123.8(2) no
O2 C11 C12 . 118.4(2) no
O1 C11 C12 . 117.8(2) no
C14 C12 C13 2_667 118.6(2) no
C14 C12 C11 2_667 120.5(2) no
C13 C12 C11 . 120.9(2) no
C12 C13 C14 . 120.8(2) no
C12 C14 C13 2_667 120.6(2) no
H1w1 O1w H1w2 . 110(3) no
H2w1 O2w H2w2 . 106(3) no
H3w1 O3w H3w2 . 111(4) no
H4w1 O4w H4w2 . 109(3) no
H5w1 O5w H5w2 . 96(4) no
C3 N2 H2n1 . 120(2) no
C3 N2 H2n2 . 118(2) no
H2n1 N2 H2n2 . 121(3) no
C8 N4 H4n1 . 114(3) no
C8 N4 H4n2 . 112(3) no
H4n1 N4 H4n2 . 133(4) no
N1 C1 H1 . 117.9 no
C2 C1 H1 . 117.9 no
C1 C2 H2 . 119.9 no
C3 C2 H2 . 119.9 no
C5 C4 H4 . 119.8 no
C3 C4 H4 . 119.8 no
N1 C5 H5 . 117.7 no
C4 C5 H5 . 117.7 no
N3 C6 H6 . 118.3 no
C7 C6 H6 . 118.3 no
C6 C7 H7 . 119.6 no
C8 C7 H7 . 119.6 no
C10 C9 H9 . 120.0 no
C8 C9 H9 . 120.0 no
N3 C10 H10 . 118.0 no
C9 C10 H10 . 118.0 no
C12 C13 H13 . 119.6 no
C14 C13 H13 . 119.6 no
C12 C14 H14 2_667 119.7 no
C13 C14 H14 . 119.7 no
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 . 2.118(2) y
Ag1 N3 . 2.121(2) y
O1 C11 . 1.259(3) no
O2 C11 . 1.250(3) no
N1 C1 . 1.348(3) no
N1 C5 . 1.351(4) no
N2 C3 . 1.335(3) no
N3 C10 . 1.340(4) no
N3 C6 . 1.344(4) no
N4 C8 . 1.341(4) no
C1 C2 . 1.366(4) no
C2 C3 . 1.404(4) no
C3 C4 . 1.408(3) no
C4 C5 . 1.352(4) no
C6 C7 . 1.364(4) no
C7 C8 . 1.402(3) no
C8 C9 . 1.406(4) no
C9 C10 . 1.369(4) no
C11 C12 . 1.516(3) no
C12 C14 2_667 1.381(3) no
C12 C13 . 1.385(3) no
C13 C14 . 1.391(3) no
C14 C12 2_667 1.381(3) no
O1w H1w1 . 0.840(10) no
O1w H1w2 . 0.850(10) no
O2w H2w1 . 0.850(10) no
O2w H2w2 . 0.840(10) no
O3w H3w1 . 0.850(10) no
O3w H3w2 . 0.850(10) no
O4w H4w1 . 0.850(10) no
O4w H4w2 . 0.840(10) no
O5w H5w1 . 0.840(10) no
O5w H5w2 . 0.840(10) no
N2 H2n1 . 0.850(10) no
N2 H2n2 . 0.850(10) no
N4 H4n1 . 0.860(10) no
N4 H4n2 . 0.840(10) no
C1 H1 . 0.93 no
C2 H2 . 0.93 no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
C9 H9 . 0.93 no
C10 H10 . 0.93 no
C13 H13 . 0.93 no
C14 H14 . 0.93 no
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 H2n1 O1w . 0.850(10) 2.210(10) 3.039(3) 166(3) yes
N2 H2n2 O5w 2_567 0.850(10) 2.220(10) 3.068(3) 176(3) yes
N4 H4n1 O5w 2_656 0.860(10) 2.28(2) 3.081(4) 155(4) yes
N4 H4n2 O1w 1_644 0.840(10) 2.40(2) 3.191(4) 158(4) yes
O1w H1w1 O2w . 0.840(10) 1.890(10) 2.727(3) 178(3) yes
O1w H1w2 O3w 1_565 0.850(10) 2.040(10) 2.870(3) 169(4) yes
O2w H2w1 O1 2_566 0.850(10) 1.950(10) 2.778(2) 164(3) yes
O2w H2w2 O2 1_465 0.840(10) 1.920(10) 2.748(3) 165(3) yes
O3w H3w1 O1 . 0.850(10) 1.880(10) 2.718(3) 172(4) yes
O3w H3w2 O1w 2_566 0.850(10) 2.09(2) 2.913(3) 164(4) yes
O4w H4w1 O2 1_455 0.850(10) 1.880(10) 2.718(3) 172(4) yes
O4w H4w2 O3w . 0.840(10) 1.920(10) 2.757(3) 170(3) yes
O5w H5w1 O4w . 0.840(10) 2.030(10) 2.853(3) 170(4) yes
O5w H5w2 O4w 2_567 0.840(10) 2.060(10) 2.898(3) 180(4) yes
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_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . -1.3(4) no
Ag1 N1 C1 C2 . . -179.0(2) no
N1 C1 C2 C3 . . -1.6(5) no
C1 C2 C3 N2 . . -177.8(3) no
C1 C2 C3 C4 . . 3.4(4) no
N2 C3 C4 C5 . . 178.6(3) no
C2 C3 C4 C5 . . -2.6(4) no
C1 N1 C5 C4 . . 2.2(4) no
Ag1 N1 C5 C4 . . -179.9(2) no
C3 C4 C5 N1 . . -0.3(4) no
C10 N3 C6 C7 . . -0.6(4) no
Ag1 N3 C6 C7 . . 176.5(2) no
N3 C6 C7 C8 . . -1.0(4) no
C6 C7 C8 N4 . . -175.9(3) no
C6 C7 C8 C9 . . 2.5(4) no
N4 C8 C9 C10 . . 176.0(3) no
C7 C8 C9 C10 . . -2.4(4) no
C6 N3 C10 C9 . . 0.6(4) no
Ag1 N3 C10 C9 . . -176.5(2) no
C8 C9 C10 N3 . . 1.0(4) no
O2 C11 C12 C14 . 2_667 1.8(3) no
O1 C11 C12 C14 . 2_667 -178.2(2) no
O2 C11 C12 C13 . . -177.0(2) no
O1 C11 C12 C13 . . 3.0(3) no
C14 C12 C13 C14 2_667 . 0.7(4) no
C11 C12 C13 C14 . . 179.5(2) no
C12 C13 C14 C12 . 2_667 -0.7(4) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139068723
