#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/75/2227521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2227521
loop_
_publ_author_name
'Arman, Hadi D.'
'Miller, Tyler'
'Tiekink, Edward R. T.'
_publ_section_title
;
 catena-Poly[[[(2-pyridone-κO)silver(I)]-μ-2-pyridone-κ²O:O]
 hexafluoridophosphate]
;
_journal_coeditor_code           HB5626
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1212
_journal_paper_doi               10.1107/S1600536810035348
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C5 H5 N O)2] P F6'
_chemical_formula_moiety         'C20 H20 Ag N4 O4 +, F6 P -'
_chemical_formula_sum            'C20 H20 Ag F6 N4 O4 P'
_chemical_formula_weight         633.24
_chemical_name_systematic
;
catena-Poly[[[(2-pyridone-κO)silver(I)]-μ-2-pyridone-
κ²O:O] hexafluoridophosphate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 96.918(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.519(5)
_cell_length_b                   24.187(9)
_cell_length_c                   7.301(3)
_cell_measurement_reflns_used    4745
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.6
_cell_measurement_theta_min      3.1
_cell_volume                     2369.9(16)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC12Κ/SATURN724'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8382
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.036P)²+3.3853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                2573
_reflns_number_total             2703
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5626.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227521
_cod_database_fobs_code          2227521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.0000 0.0000 0.0000 0.02327(9) Uani d S 1 . .
P P1 -0.5000 0.14921(3) 0.2500 0.02229(17) Uani d S 1 . .
O O1 0.00398(11) 0.09711(7) -0.0200(2) 0.0243(3) Uani d . 1 . .
N N1 -0.13089(13) 0.11598(7) 0.1275(2) 0.0206(3) Uani d . 1 . .
H H1 -0.1378 0.0811 0.1457 0.025 Uiso calc R 1 . .
F F1 -0.52808(12) 0.14954(6) 0.4566(2) 0.0349(3) Uani d . 1 . .
O O2 -0.13415(13) 0.00438(6) 0.2083(2) 0.0239(3) Uani d . 1 . .
C C6 -0.19943(16) -0.03274(9) 0.2224(3) 0.0214(4) Uani d . 1 . .
N N2 -0.18133(13) -0.08533(7) 0.1662(2) 0.0223(4) Uani d . 1 . .
H H2 -0.1265 -0.0916 0.1210 0.027 Uiso calc R 1 . .
C C1 -0.05410(15) 0.13279(8) 0.0342(3) 0.0195(4) Uani d . 1 . .
F F2 -0.58219(11) 0.19640(6) 0.1951(2) 0.0340(3) Uani d . 1 . .
F F3 -0.58231(11) 0.10246(6) 0.1955(2) 0.0356(3) Uani d . 1 . .
C C5 -0.19677(17) 0.15108(9) 0.1932(3) 0.0240(4) Uani d . 1 . .
H H5 -0.2478 0.1371 0.2544 0.029 Uiso calc R 1 . .
C C10 -0.24535(18) -0.12841(9) 0.1781(3) 0.0261(4) Uani d . 1 . .
H H10 -0.2291 -0.1632 0.1369 0.031 Uiso calc R 1 . .
C C2 -0.04687(17) 0.19098(9) 0.0059(3) 0.0237(4) Uani d . 1 . .
H H2A 0.0028 0.2048 -0.0591 0.028 Uiso calc R 1 . .
C C3 -0.11206(18) 0.22646(9) 0.0732(3) 0.0279(5) Uani d . 1 . .
H H3 -0.1059 0.2643 0.0548 0.033 Uiso calc R 1 . .
C C7 -0.29123(17) -0.02432(10) 0.2950(3) 0.0263(5) Uani d . 1 . .
H H7 -0.3080 0.0108 0.3333 0.032 Uiso calc R 1 . .
C C9 -0.33255(17) -0.12096(10) 0.2493(3) 0.0293(5) Uani d . 1 . .
H H9 -0.3762 -0.1503 0.2585 0.035 Uiso calc R 1 . .
C C4 -0.18849(18) 0.20657(9) 0.1700(3) 0.0283(5) Uani d . 1 . .
H H4 -0.2324 0.2308 0.2171 0.034 Uiso calc R 1 . .
C C8 -0.35494(17) -0.06760(11) 0.3087(3) 0.0296(5) Uani d . 1 . .
H H8 -0.4142 -0.0616 0.3584 0.036 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 Ag O1 . 5 180 ?
O1 Ag O2 . . 91.09(5) ?
O1 Ag O2 . 5 88.91(5) ?
O1 Ag O2 . 2 89.50(5) ?
O1 Ag O2 . 6 90.50(5) ?
O1 Ag O2 5 . 88.91(5) ?
O1 Ag O2 5 5 91.09(5) ?
O1 Ag O2 5 2 90.50(5) ?
O1 Ag O2 5 6 89.50(5) ?
O2 Ag O2 . 5 180 ?
O2 Ag O2 . 2 89.18(5) ?
O2 Ag O2 . 6 90.82(5) ?
O2 Ag O2 5 2 90.82(5) ?
O2 Ag O2 5 6 89.18(5) ?
O2 Ag O2 2 6 180 ?
F1 P1 F1 . 2_455 179.43(13) ?
F1 P1 F3 . 2_455 90.33(8) ?
F1 P1 F3 2_455 2_455 90.07(8) ?
F1 P1 F3 . . 90.07(8) ?
F1 P1 F3 2_455 . 90.33(8) ?
F3 P1 F3 2_455 . 90.26(12) ?
F1 P1 F2 . 2_455 89.82(8) ?
F1 P1 F2 2_455 2_455 89.78(8) ?
F3 P1 F2 2_455 2_455 90.03(8) ?
F3 P1 F2 . 2_455 179.68(9) ?
F1 P1 F2 . . 89.78(8) ?
F1 P1 F2 2_455 . 89.82(8) ?
F3 P1 F2 2_455 . 179.69(9) ?
F3 P1 F2 . . 90.03(8) ?
F2 P1 F2 2_455 . 89.67(12) ?
C1 O1 Ag . . 130.04(14) ?
C5 N1 C1 . . 123.91(18) ?
C5 N1 H1 . . 118.0 ?
C1 N1 H1 . . 118.0 ?
C6 O2 Ag . . 125.40(14) ?
O2 C6 N2 . . 118.79(19) ?
O2 C6 C7 . . 125.1(2) ?
N2 C6 C7 . . 116.14(19) ?
C10 N2 C6 . . 123.64(19) ?
C10 N2 H2 . . 118.2 ?
C6 N2 H2 . . 118.2 ?
O1 C1 N1 . . 119.33(19) ?
O1 C1 C2 . . 124.96(19) ?
N1 C1 C2 . . 115.70(18) ?
N1 C5 C4 . . 120.4(2) ?
N1 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C9 C10 N2 . . 120.7(2) ?
C9 C10 H10 . . 119.7 ?
N2 C10 H10 . . 119.7 ?
C3 C2 C1 . . 120.7(2) ?
C3 C2 H2A . . 119.7 ?
C1 C2 H2A . . 119.7 ?
C2 C3 C4 . . 120.8(2) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C8 C7 C6 . . 120.3(2) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C10 C9 C8 . . 118.0(2) ?
C10 C9 H9 . . 121.0 ?
C8 C9 H9 . . 121.0 ?
C5 C4 C3 . . 118.5(2) ?
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
C7 C8 C9 . . 121.3(2) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
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
Ag O1 5 2.3543(19) ?
Ag O1 . 2.3543(19) y
Ag O2 5 2.5055(18) ?
Ag O2 . 2.5055(18) y
Ag O2 2 2.6278(19) y
Ag O2 6 2.6278(19) ?
P1 F1 . 1.5993(15) ?
P1 F1 2_455 1.5993(15) ?
P1 F3 2_455 1.6026(15) ?
P1 F3 . 1.6026(15) ?
P1 F2 2_455 1.6095(15) ?
P1 F2 . 1.6095(15) ?
O1 C1 . 1.262(3) ?
N1 C5 . 1.359(3) ?
N1 C1 . 1.370(3) ?
N1 H1 . 0.8600 ?
O2 C6 . 1.272(3) ?
C6 N2 . 1.368(3) ?
C6 C7 . 1.422(3) ?
N2 C10 . 1.364(3) ?
N2 H2 . 0.8600 ?
C1 C2 . 1.427(3) ?
C5 C4 . 1.359(3) ?
C5 H5 . 0.9300 ?
C10 C9 . 1.356(3) ?
C10 H10 . 0.9300 ?
C2 C3 . 1.363(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.405(3) ?
C3 H3 . 0.9300 ?
C7 C8 . 1.367(3) ?
C7 H7 . 0.9300 ?
C9 C8 . 1.406(4) ?
C9 H9 . 0.9300 ?
C4 H4 . 0.9300 ?
C8 H8 . 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
N1 H1 O2 1_555 0.86 1.91 2.765(2) 171
N2 H2 O1 5_555 0.86 1.90 2.754(3) 174
C3 H3 F1 8_555 0.93 2.48 3.353(3) 157
C5 H5 F3 2_455 0.93 2.51 3.398(3) 159
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
O2 Ag O1 C1 5 . . . 170.23(18) ?
O2 Ag O1 C1 . . . . -9.77(18) ?
O1 Ag O2 C6 5 . . . -28.01(17) ?
O1 Ag O2 C6 . . . . 151.99(17) ?
Ag O2 C6 N2 . . . . 20.6(3) ?
Ag O2 C6 C7 . . . . -160.21(16) ?
O2 C6 N2 C10 . . . . 178.9(2) ?
C7 C6 N2 C10 . . . . -0.4(3) ?
Ag O1 C1 N1 . . . . 3.3(3) ?
Ag O1 C1 C2 . . . . -176.67(15) ?
C5 N1 C1 O1 . . . . 179.28(19) ?
C5 N1 C1 C2 . . . . -0.8(3) ?
C1 N1 C5 C4 . . . . -0.7(3) ?
C6 N2 C10 C9 . . . . -0.4(3) ?
O1 C1 C2 C3 . . . . -178.6(2) ?
N1 C1 C2 C3 . . . . 1.5(3) ?
C1 C2 C3 C4 . . . . -0.7(4) ?
O2 C6 C7 C8 . . . . -178.1(2) ?
N2 C6 C7 C8 . . . . 1.1(3) ?
N2 C10 C9 C8 . . . . 0.5(3) ?
N1 C5 C4 C3 . . . . 1.5(3) ?
C2 C3 C4 C5 . . . . -0.8(4) ?
C6 C7 C8 C9 . . . . -1.1(4) ?
C10 C9 C8 C7 . . . . 0.2(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079663
