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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/4/50/24/4502485.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_4502485
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         'C32 H24 Ag2 N6 O8'
_chemical_formula_sum            'C32 H24 Ag2 N6 O8'
_chemical_formula_weight         836.32
_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
_cell_angle_beta                 96.1150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8547(3)
_cell_length_b                   21.3116(13)
_cell_length_c                   14.3407(8)
_cell_measurement_reflns_used    3482
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.9
_cell_volume                     1475.27(15)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10478
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                2948
_reflns_number_total             3401
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg901288h_si_001.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4502485
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_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 0.24044(5) 0.995504(9) 0.341935(15) 0.04754(10) Uani 1 1 d .
O1 O 0.2022(5) 1.02110(12) 0.17084(15) 0.0619(6) Uani 1 1 d .
O2 O 0.5436(5) 1.08647(11) 0.20602(13) 0.0564(5) Uani 1 1 d D
H2o H 0.6401 1.1112 0.1774 0.085 Uiso 1 1 d D
O3 O 0.8040(4) 1.16207(10) 0.12577(13) 0.0548(5) Uani 1 1 d .
O4 O 0.7773(5) 1.20346(9) -0.01567(12) 0.0534(5) Uani 1 1 d .
N1 N -0.0165(4) 0.92017(9) 0.61463(13) 0.0348(4) Uani 1 1 d .
N2 N 0.5011(4) 0.91501(9) 0.38757(12) 0.0308(4) Uani 1 1 d .
N3 N 0.6312(4) 0.81787(9) 0.42848(13) 0.0328(4) Uani 1 1 d .
H3N H 0.6420 0.7826 0.4591 0.039 Uiso 1 1 calc R
C1 C -0.0511(5) 0.86651(12) 0.66084(16) 0.0371(5) Uani 1 1 d .
H1 H -0.1711 0.8664 0.7081 0.044 Uiso 1 1 calc R
C2 C 0.0811(5) 0.81183(12) 0.64203(17) 0.0394(5) Uani 1 1 d .
H2 H 0.0533 0.7752 0.6763 0.047 Uiso 1 1 calc R
C3 C 0.2560(5) 0.81122(11) 0.57190(17) 0.0369(5) Uani 1 1 d .
H3 H 0.3479 0.7742 0.5576 0.044 Uiso 1 1 calc R
C4 C 0.2933(4) 0.86645(11) 0.52288(14) 0.0299(5) Uani 1 1 d .
C5 C 0.1557(5) 0.91971(11) 0.54785(15) 0.0345(5) Uani 1 1 d .
H5 H 0.1847 0.9574 0.5163 0.041 Uiso 1 1 calc R
C6 C 0.4734(4) 0.86775(10) 0.44621(15) 0.0297(4) Uani 1 1 d .
C7 C 0.6894(4) 0.89375(11) 0.32808(14) 0.0303(5) Uani 1 1 d .
C8 C 0.7720(5) 0.83306(11) 0.35294(14) 0.0312(5) Uani 1 1 d .
C9 C 0.9599(5) 0.79920(12) 0.30578(17) 0.0394(5) Uani 1 1 d .
H9 H 1.0159 0.7584 0.3240 0.047 Uiso 1 1 calc R
C10 C 1.0589(5) 0.82912(12) 0.23080(17) 0.0408(6) Uani 1 1 d .
H10 H 1.1840 0.8079 0.1962 0.049 Uiso 1 1 calc R
C11 C 0.9780(5) 0.89011(12) 0.20497(16) 0.0393(5) Uani 1 1 d .
H11 H 1.0511 0.9090 0.1537 0.047 Uiso 1 1 calc R
C12 C 0.7939(5) 0.92340(11) 0.25258(16) 0.0356(5) Uani 1 1 d .
H12 H 0.7409 0.9645 0.2349 0.043 Uiso 1 1 calc R
C13 C 0.3705(6) 1.05862(12) 0.14667(18) 0.0432(6) Uani 1 1 d .
C14 C 0.3680(6) 1.07242(13) 0.04474(17) 0.0477(6) Uani 1 1 d .
H14 H 0.2471 1.0473 0.0051 0.057 Uiso 1 1 calc R
C15 C 0.5099(5) 1.11462(14) 0.00102(15) 0.0454(7) Uani 1 1 d .
H15 H 0.4774 1.1136 -0.0648 0.054 Uiso 1 1 calc R
C16 C 0.7112(5) 1.16301(11) 0.03907(17) 0.0389(5) 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'
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_1
_geom_angle_site_symmetry_3
N2 Ag N1 146.47(7) . 3_576
N2 Ag O1 116.37(8) . .
N1 Ag O1 96.38(8) 3_576 .
C13 O1 Ag 116.10(19) . .
C13 O2 H2O 109.1 . .
C5 N1 C1 117.9(2) . .
C5 N1 Ag 124.64(15) . 3_576
C1 N1 Ag 117.39(15) . 3_576
C6 N2 C7 104.99(18) . .
C6 N2 Ag 133.56(15) . .
C7 N2 Ag 117.93(14) . .
C6 N3 C8 107.55(19) . .
C6 N3 H3N 126.2 . .
C8 N3 H3N 126.2 . .
N1 C1 C2 122.8(2) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.2(2) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 118.8(2) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 118.1(2) . .
C5 C4 C6 121.2(2) . .
C3 C4 C6 120.7(2) . .
N1 C5 C4 123.2(2) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C6 N3 112.35(19) . .
N2 C6 C4 126.4(2) . .
N3 C6 C4 121.22(19) . .
C8 C7 N2 109.66(18) . .
C8 C7 C12 120.1(2) . .
N2 C7 C12 130.2(2) . .
N3 C8 C7 105.45(18) . .
N3 C8 C9 131.6(2) . .
C7 C8 C9 122.9(2) . .
C10 C9 C8 116.1(2) . .
C10 C9 H9 122.0 . .
C8 C9 H9 122.0 . .
C9 C10 C11 121.7(2) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C10 121.8(2) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C7 117.4(2) . .
C11 C12 H12 121.3 . .
C7 C12 H12 121.3 . .
O1 C13 O2 121.9(2) . .
O1 C13 C14 118.2(3) . .
O2 C13 C14 119.9(2) . .
C15 C14 C13 130.2(3) . .
C15 C14 H14 114.9 . .
C13 C14 H14 114.9 . .
C14 C15 C16 130.6(2) . .
C14 C15 H15 114.7 . .
C16 C15 H15 114.7 . .
O4 C16 O3 122.9(2) . .
O4 C16 C15 117.3(2) . .
O3 C16 C15 119.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N2 2.1898(18) .
Ag N1 2.2235(19) 3_576
Ag O1 2.501(2) .
O1 C13 1.220(3) .
O2 C13 1.277(3) .
O2 H2O 0.8401 .
O3 C16 1.277(3) .
O4 C16 1.231(3) .
N1 C5 1.337(3) .
N1 C1 1.341(3) .
N1 Ag 2.2235(19) 3_576
N2 C6 1.328(3) .
N2 C7 1.391(3) .
N3 C6 1.350(3) .
N3 C8 1.380(3) .
N3 H3N 0.8700 .
C1 C2 1.371(3) .
C1 H1 0.9400 .
C2 C3 1.384(3) .
C2 H2 0.9400 .
C3 C4 1.393(3) .
C3 H3 0.9400 .
C4 C5 1.384(3) .
C4 C6 1.476(3) .
C5 H5 0.9400 .
C7 C8 1.389(3) .
C7 C12 1.395(3) .
C8 C9 1.393(3) .
C9 C10 1.380(3) .
C9 H9 0.9400 .
C10 C11 1.396(4) .
C10 H10 0.9400 .
C11 C12 1.378(3) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.490(4) .
C14 C15 1.330(4) .
C14 H14 0.9400 .
C15 C16 1.484(4) .
C15 H15 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
N2 Ag O1 C13 -91.4(2) .
N1 Ag O1 C13 81.2(2) 3_576
N1 Ag N2 C6 55.9(3) 3_576
O1 Ag N2 C6 -137.5(2) .
N1 Ag N2 C7 -148.81(15) 3_576
O1 Ag N2 C7 17.78(18) .
C5 N1 C1 C2 -0.3(4) .
Ag N1 C1 C2 -178.4(2) 3_576
N1 C1 C2 C3 -0.7(4) .
C1 C2 C3 C4 0.4(4) .
C2 C3 C4 C5 0.9(3) .
C2 C3 C4 C6 -178.8(2) .
C1 N1 C5 C4 1.7(3) .
Ag N1 C5 C4 179.58(17) 3_576
C3 C4 C5 N1 -2.0(4) .
C6 C4 C5 N1 177.7(2) .
C7 N2 C6 N3 0.1(2) .
Ag N2 C6 N3 157.63(16) .
C7 N2 C6 C4 -179.4(2) .
Ag N2 C6 C4 -21.9(3) .
C8 N3 C6 N2 -0.2(3) .
C8 N3 C6 C4 179.35(19) .
C5 C4 C6 N2 -7.9(3) .
C3 C4 C6 N2 171.8(2) .
C5 C4 C6 N3 172.7(2) .
C3 C4 C6 N3 -7.7(3) .
C6 N2 C7 C8 0.0(2) .
Ag N2 C7 C8 -161.74(15) .
C6 N2 C7 C12 179.4(2) .
Ag N2 C7 C12 17.7(3) .
C6 N3 C8 C7 0.1(2) .
C6 N3 C8 C9 -179.8(2) .
N2 C7 C8 N3 -0.1(2) .
C12 C7 C8 N3 -179.6(2) .
N2 C7 C8 C9 179.9(2) .
C12 C7 C8 C9 0.4(3) .
N3 C8 C9 C10 179.0(2) .
C7 C8 C9 C10 -0.9(4) .
C8 C9 C10 C11 0.9(4) .
C9 C10 C11 C12 -0.4(4) .
C10 C11 C12 C7 -0.2(4) .
C8 C7 C12 C11 0.2(3) .
N2 C7 C12 C11 -179.2(2) .
Ag O1 C13 O2 -4.7(4) .
Ag O1 C13 C14 176.22(18) .
O1 C13 C14 C15 173.5(3) .
O2 C13 C14 C15 -5.7(5) .
C13 C14 C15 C16 -1.9(6) .
C14 C15 C16 O4 -167.6(3) .
C14 C15 C16 O3 11.1(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144955
