#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:19:08 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301842 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/53/4505307.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_4505307
loop_
_publ_author_name
'Bhogala, Balakrishna R.'
'Thallapally, Praveen K.'
'Nangia, Ashwini'
_publ_section_title
;
 1:2 and 1:1 Ag(I)-Isonicotinamide Coordination Compounds: 
 Five-Fold Interpenetrated CdSO4Network and the First Example of
 (Pyridine)N−Ag−O(Amide) Bonds
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              215
_journal_paper_doi               10.1021/cg034157p
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         '(C12 H12 Ag N4 O2+) (B F4-)'
_chemical_formula_sum            'C12 H12 Ag B F4 N4 O2'
_chemical_formula_weight         438.94
_chemical_name_systematic
; 
 bis(isonicotinamide)-silver(I)tetraflouroborate 
;
_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                104.58(3)
_cell_angle_beta                 94.80(3)
_cell_angle_gamma                104.50(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8127(14)
_cell_length_b                   8.6378(17)
_cell_length_c                   14.336(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.80
_cell_measurement_theta_min      9.22
_cell_volume                     780.7(3)
_computing_cell_refinement       'CAD4 data collection software'
_computing_data_collection       'CAD4 data collection software'
_computing_data_reduction        'XTAL 3.5'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf Nonius MACH-3'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2992
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'WinGX v1.64.03b, (2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laths
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.4840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                2442
_reflns_number_total             2743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034157psi20030815_050617.cif
_cod_data_source_block           1
_cod_original_cell_volume        780.8(3)
_cod_database_code               4505307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.0000 0.0000 0.0000 0.05472(12) Uani 1 2 d S
N4 N 0.1360(3) 0.2512(2) 0.00084(17) 0.0413(5) Uani 1 1 d .
C11 C 0.1439(4) 0.2966(3) -0.0814(2) 0.0439(6) Uani 1 1 d .
H11A H 0.0973 0.2147 -0.1408 0.053 Uiso 1 1 calc R
C9 C 0.2868(4) 0.5828(3) 0.00508(17) 0.0331(5) Uani 1 1 d .
N3 N 0.4418(4) 0.8765(3) 0.08566(16) 0.0503(6) Uani 1 1 d .
H3A H 0.4895 0.9789 0.0864 0.060 Uiso 1 1 calc R
H3B H 0.4431 0.8496 0.1395 0.060 Uiso 1 1 calc R
O2 O 0.3609(4) 0.7914(2) -0.07638(15) 0.0629(7) Uani 1 1 d .
C8 C 0.2804(4) 0.5362(3) 0.09049(19) 0.0398(6) Uani 1 1 d .
H8A H 0.3259 0.6160 0.1507 0.048 Uiso 1 1 calc R
C7 C 0.2059(4) 0.3705(3) 0.0854(2) 0.0428(6) Uani 1 1 d .
H7A H 0.2041 0.3401 0.1432 0.051 Uiso 1 1 calc R
C12 C 0.3668(4) 0.7607(3) 0.00218(19) 0.0369(5) Uani 1 1 d .
C10 C 0.2182(4) 0.4598(3) -0.08191(19) 0.0395(6) Uani 1 1 d .
H10A H 0.2220 0.4868 -0.1407 0.047 Uiso 1 1 calc R
Ag2 Ag 0.5000 0.5000 0.5000 0.06014(13) Uani 1 2 d S
N2 N 0.2957(4) 0.6312(3) 0.56378(18) 0.0519(6) Uani 1 1 d .
C3 C 0.0252(4) 0.7985(3) 0.64714(18) 0.0422(6) Uani 1 1 d .
N1 N -0.2437(4) 0.9362(4) 0.64282(19) 0.0607(7) Uani 1 1 d .
H1A H -0.3275 0.9870 0.6692 0.073 Uiso 1 1 calc R
H1B H -0.2419 0.9168 0.5811 0.073 Uiso 1 1 calc R
O1 O -0.1138(4) 0.9125(3) 0.78529(15) 0.0691(6) Uani 1 1 d .
C6 C -0.1167(5) 0.8876(3) 0.69750(19) 0.0471(6) Uani 1 1 d .
C2 C 0.1497(5) 0.7394(4) 0.7018(2) 0.0534(7) Uani 1 1 d .
H2A H 0.1448 0.7554 0.7681 0.064 Uiso 1 1 calc R
C4 C 0.0426(5) 0.7732(4) 0.5494(2) 0.0480(7) Uani 1 1 d .
H4A H -0.0369 0.8122 0.5099 0.058 Uiso 1 1 calc R
C5 C 0.1777(5) 0.6903(4) 0.5112(2) 0.0527(7) Uani 1 1 d .
H5A H 0.1874 0.6746 0.4454 0.063 Uiso 1 1 calc R
C1 C 0.2800(5) 0.6574(4) 0.6585(2) 0.0581(8) Uani 1 1 d .
H1C H 0.3618 0.6178 0.6967 0.070 Uiso 1 1 calc R
F4 F 0.4563(4) 0.6172(3) 0.32360(16) 0.0828(6) Uani 1 1 d .
F3 F 0.5299(4) 0.8595(3) 0.28488(14) 0.0791(6) Uani 1 1 d .
F2 F 0.6292(4) 0.8531(3) 0.43597(14) 0.0884(7) Uani 1 1 d .
F1 F 0.7795(4) 0.7437(4) 0.3149(2) 0.1098(9) Uani 1 1 d .
B13 B 0.5998(6) 0.7693(4) 0.3396(2) 0.0491(8) Uani 1 1 d .
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'
B B 0.0013 0.0007 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Ag1 N4 180.0 2 .
C11 N4 C7 117.8(2) . .
C11 N4 Ag1 121.85(18) . .
C7 N4 Ag1 120.20(17) . .
N4 C11 C10 122.6(2) . .
N4 C11 H11A 118.7 . .
C10 C11 H11A 118.7 . .
C10 C9 C8 118.0(2) . .
C10 C9 C12 118.3(2) . .
C8 C9 C12 123.6(2) . .
C12 N3 H3A 120.0 . .
C12 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C7 C8 C9 119.2(2) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
N4 C7 C8 122.7(2) . .
N4 C7 H7A 118.6 . .
C8 C7 H7A 118.6 . .
O2 C12 N3 122.9(2) . .
O2 C12 C9 119.3(2) . .
N3 C12 C9 117.8(2) . .
C9 C10 C11 119.6(2) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
N2 Ag2 N2 180.00(7) . 2_666
C5 N2 C1 117.1(3) . .
C5 N2 Ag2 121.6(2) . .
C1 N2 Ag2 121.4(2) . .
C2 C3 C4 117.1(3) . .
C2 C3 C6 118.3(2) . .
C4 C3 C6 124.6(3) . .
C6 N1 H1A 120.0 . .
C6 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
O1 C6 N1 122.3(3) . .
O1 C6 C3 120.2(3) . .
N1 C6 C3 117.6(2) . .
C1 C2 C3 120.0(3) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C5 C4 C3 119.6(3) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
N2 C5 C4 123.2(3) . .
N2 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
N2 C1 C2 123.1(3) . .
N2 C1 H1C 118.5 . .
C2 C1 H1C 118.5 . .
F1 B13 F2 109.2(3) . .
F1 B13 F3 110.5(3) . .
F2 B13 F3 109.7(3) . .
F1 B13 F4 109.1(3) . .
F2 B13 F4 108.8(3) . .
F3 B13 F4 109.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.132(2) 2
Ag1 N4 2.132(2) .
N4 C11 1.334(4) .
N4 C7 1.337(4) .
C11 C10 1.375(4) .
C11 H11A 0.9300 .
C9 C10 1.374(4) .
C9 C8 1.383(3) .
C9 C12 1.509(3) .
N3 C12 1.316(3) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
O2 C12 1.220(3) .
C8 C7 1.374(4) .
C8 H8A 0.9300 .
C7 H7A 0.9300 .
C10 H10A 0.9300 .
Ag2 N2 2.131(3) .
Ag2 N2 2.131(3) 2_666
N2 C5 1.332(4) .
N2 C1 1.338(4) .
C3 C2 1.379(4) .
C3 C4 1.382(4) .
C3 C6 1.502(4) .
N1 C6 1.332(4) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
O1 C6 1.220(3) .
C2 C1 1.364(5) .
C2 H2A 0.9300 .
C4 C5 1.369(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C1 H1C 0.9300 .
F4 B13 1.380(4) .
F3 B13 1.371(4) .
F2 B13 1.361(4) .
F1 B13 1.357(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145790
