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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/24/4502484.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_4502484
loop_
_publ_author_name
'Kundu, Nabanita'
'Audhya, Anandalok'
'Abtab, Sk Md Towsif'
'Ghosh, Sanjib'
'Tiekink, Edward R. T.'
'Chaudhury, Muktimoy'
_publ_section_title
;
 Anion-Controlled Assembly of Silver(I) Complexes of Multiring
 Heterocyclic Ligands: A Structural and Photophysical Study
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1269
_journal_paper_doi               10.1021/cg901288h
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C24 H18 Ag2 N6, 2(N O3)'
_chemical_formula_sum            'C24 H18 Ag2 N8 O6'
_chemical_formula_weight         730.20
_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                106.184(2)
_cell_angle_beta                 96.569(2)
_cell_angle_gamma                116.873(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2886(7)
_cell_length_b                   9.0739(7)
_cell_length_c                   9.8794(8)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.2
_cell_volume                     610.95(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4312
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.033
_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)+(0.0531P)²+0.3276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                2522
_reflns_number_total             2771
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg901288h_si_001.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1  '
_cod_original_formula_sum        'C24 H18 Ag2 N8 O6 '
_cod_database_code               4502484
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
Ag Ag 0.19529(3) 0.40953(3) 0.33596(3) 0.03340(12) Uani 1 1 d .
O1 O -0.0208(4) 0.5376(4) 0.2584(3) 0.0425(6) Uani 1 1 d .
O2 O -0.2149(4) 0.5691(4) 0.3767(3) 0.0409(6) Uani 1 1 d .
O3 O -0.1631(5) 0.3521(4) 0.3607(4) 0.0496(7) Uani 1 1 d .
N1 N 0.5666(4) 0.3191(4) 0.6032(3) 0.0275(6) Uani 1 1 d .
N2 N 0.0631(4) 0.1233(3) 0.2637(3) 0.0258(5) Uani 1 1 d .
N3 N -0.0090(4) -0.1531(4) 0.2315(3) 0.0286(6) Uani 1 1 d .
H3N H -0.0026 -0.2409 0.2459 0.034 Uiso 1 1 calc R
N4 N -0.1355(4) 0.4837(4) 0.3328(3) 0.0307(6) Uani 1 1 d .
C1 C 0.5531(5) 0.2220(5) 0.6871(4) 0.0305(7) Uani 1 1 d .
H1 H 0.6519 0.2697 0.7722 0.037 Uiso 1 1 calc R
C2 C 0.3991(5) 0.0549(5) 0.6523(4) 0.0310(7) Uani 1 1 d .
H2 H 0.3949 -0.0110 0.7117 0.037 Uiso 1 1 calc R
C3 C 0.2514(5) -0.0146(4) 0.5295(4) 0.0269(6) Uani 1 1 d .
H3 H 0.1449 -0.1276 0.5048 0.032 Uiso 1 1 calc R
C4 C 0.2625(4) 0.0862(4) 0.4418(4) 0.0255(6) Uani 1 1 d .
C5 C 0.4260(5) 0.2510(4) 0.4836(4) 0.0276(6) Uani 1 1 d .
H5 H 0.4374 0.3176 0.4238 0.033 Uiso 1 1 calc R
C6 C 0.1091(4) 0.0225(4) 0.3133(4) 0.0260(6) Uani 1 1 d .
C7 C -0.0959(4) 0.0063(4) 0.1427(4) 0.0274(6) Uani 1 1 d .
C8 C -0.1389(5) -0.1682(5) 0.1232(4) 0.0298(7) Uani 1 1 d .
C9 C -0.2917(5) -0.3152(5) 0.0088(4) 0.0350(8) Uani 1 1 d .
H9 H -0.3189 -0.4321 -0.0068 0.042 Uiso 1 1 calc R
C10 C -0.4002(5) -0.2806(5) -0.0799(4) 0.0409(9) Uani 1 1 d .
H10 H -0.5056 -0.3763 -0.1562 0.049 Uiso 1 1 calc R
C11 C -0.3574(5) -0.1070(6) -0.0590(4) 0.0376(8) Uani 1 1 d .
H11 H -0.4346 -0.0887 -0.1216 0.045 Uiso 1 1 calc R
C12 C -0.2048(5) 0.0382(5) 0.0512(4) 0.0335(7) Uani 1 1 d .
H12 H -0.1758 0.1548 0.0637 0.040 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_3
N2 Ag N1 154.55(10) 2_666
C5 N1 C1 118.4(3) .
C5 N1 Ag 119.2(2) 2_666
C1 N1 Ag 122.3(2) 2_666
C6 N2 C7 106.1(3) .
C6 N2 Ag 130.9(2) .
C7 N2 Ag 123.0(2) .
C6 N3 C8 108.2(3) .
C6 N3 H3N 125.9 .
C8 N3 H3N 125.9 .
O3 N4 O2 122.0(3) .
O3 N4 O1 119.6(3) .
O2 N4 O1 118.3(3) .
N1 C1 C2 122.2(3) .
N1 C1 H1 118.9 .
C2 C1 H1 118.9 .
C3 C2 C1 119.3(3) .
C3 C2 H2 120.3 .
C1 C2 H2 120.3 .
C2 C3 C4 119.1(3) .
C2 C3 H3 120.5 .
C4 C3 H3 120.5 .
C5 C4 C3 117.3(3) .
C5 C4 C6 121.0(3) .
C3 C4 C6 121.7(3) .
N1 C5 C4 123.6(3) .
N1 C5 H5 118.2 .
C4 C5 H5 118.2 .
N2 C6 N3 111.6(3) .
N2 C6 C4 125.7(3) .
N3 C6 C4 122.7(3) .
C12 C7 N2 131.1(3) .
C12 C7 C8 121.0(3) .
N2 C7 C8 107.9(3) .
N3 C8 C9 132.7(3) .
N3 C8 C7 106.2(3) .
C9 C8 C7 121.0(3) .
C10 C9 C8 117.0(3) .
C10 C9 H9 121.5 .
C8 C9 H9 121.5 .
C9 C10 C11 121.6(3) .
C9 C10 H10 119.2 .
C11 C10 H10 119.2 .
C12 C11 C10 121.7(3) .
C12 C11 H11 119.2 .
C10 C11 H11 119.2 .
C11 C12 C7 117.7(3) .
C11 C12 H12 121.2 .
C7 C12 H12 121.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N2 2.161(3) .
Ag N1 2.197(3) 2_666
O1 N4 1.274(4) .
O2 N4 1.250(4) .
O3 N4 1.227(4) .
N1 C5 1.328(4) .
N1 C1 1.348(4) .
N1 Ag 2.197(3) 2_666
N2 C6 1.320(4) .
N2 C7 1.400(4) .
N3 C6 1.357(4) .
N3 C8 1.358(4) .
N3 H3N 0.8700 .
C1 C2 1.381(5) .
C1 H1 0.9400 .
C2 C3 1.380(5) .
C2 H2 0.9400 .
C3 C4 1.407(4) .
C3 H3 0.9400 .
C4 C5 1.392(4) .
C4 C6 1.456(5) .
C5 H5 0.9400 .
C7 C12 1.382(5) .
C7 C8 1.405(5) .
C8 C9 1.402(5) .
C9 C10 1.380(6) .
C9 H9 0.9400 .
C10 C11 1.395(6) .
C10 H10 0.9400 .
C11 C12 1.378(5) .
C11 H11 0.9400 .
C12 H12 0.9400 .
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
_geom_torsion_site_symmetry_1
N1 Ag N2 C6 51.9(4) 2_666
N1 Ag N2 C7 -125.8(3) 2_666
C5 N1 C1 C2 0.3(5) .
Ag N1 C1 C2 176.8(2) 2_666
N1 C1 C2 C3 -1.5(5) .
C1 C2 C3 C4 0.7(5) .
C2 C3 C4 C5 1.2(5) .
C2 C3 C4 C6 -178.2(3) .
C1 N1 C5 C4 1.7(5) .
Ag N1 C5 C4 -174.9(2) 2_666
C3 C4 C5 N1 -2.5(5) .
C6 C4 C5 N1 176.9(3) .
C7 N2 C6 N3 0.5(4) .
Ag N2 C6 N3 -177.5(2) .
C7 N2 C6 C4 -177.7(3) .
Ag N2 C6 C4 4.3(5) .
C8 N3 C6 N2 -0.1(4) .
C8 N3 C6 C4 178.2(3) .
C5 C4 C6 N2 -31.4(5) .
C3 C4 C6 N2 148.0(3) .
C5 C4 C6 N3 150.6(3) .
C3 C4 C6 N3 -30.0(5) .
C6 N2 C7 C12 178.6(3) .
Ag N2 C7 C12 -3.3(5) .
C6 N2 C7 C8 -0.7(3) .
Ag N2 C7 C8 177.5(2) .
C6 N3 C8 C9 179.9(4) .
C6 N3 C8 C7 -0.3(4) .
C12 C7 C8 N3 -178.7(3) .
N2 C7 C8 N3 0.6(4) .
C12 C7 C8 C9 1.1(5) .
N2 C7 C8 C9 -179.5(3) .
N3 C8 C9 C10 177.8(4) .
C7 C8 C9 C10 -2.0(5) .
C8 C9 C10 C11 1.5(6) .
C9 C10 C11 C12 -0.1(6) .
C10 C11 C12 C7 -0.9(5) .
N2 C7 C12 C11 -178.8(3) .
C8 C7 C12 C11 0.4(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139073418
