#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/24/4502486.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_4502486
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, F6 Si'
_chemical_formula_sum            'C24 H18 Ag2 F6 N6 Si'
_chemical_formula_weight         748.27
_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                 93.207(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.924(2)
_cell_length_b                   11.5960(17)
_cell_length_c                   12.9422(19)
_cell_measurement_reflns_used    878
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.6
_cell_volume                     2386.1(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5883
_diffrn_reflns_theta_full        23.3
_diffrn_reflns_theta_max         23.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faceted
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.21
_refine_diff_density_rms         0.066
_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     177
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.022
_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)+(0.0336P)²+3.259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.056
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                1600
_reflns_number_total             1713
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg901288h_si_001.cif
_cod_data_source_block           3c
_cod_original_sg_symbol_Hall     '-C 2yc   '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502486
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_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 0.943433(13) 0.36100(2) 0.069494(16) 0.03338(12) Uani 1 1 d .
Si Si 1.0000 0.32240(9) -0.2500 0.0250(3) Uani 1 2 d S
F1 F 0.95861(11) 0.31898(16) -0.13291(12) 0.0394(4) Uani 1 1 d .
F2 F 1.06897(16) 0.42112(19) -0.20823(16) 0.0710(7) Uani 1 1 d .
F3 F 0.93163(10) 0.21729(16) -0.29036(12) 0.0396(4) Uani 1 1 d .
N1 N 0.92527(14) 0.3172(2) 0.40018(17) 0.0274(5) Uani 1 1 d .
N2 N 0.81178(14) 0.36835(18) 0.09155(18) 0.0220(5) Uani 1 1 d .
N3 N 0.68727(14) 0.33891(18) 0.15621(18) 0.0232(5) Uani 1 1 d .
H3N H 0.6500 0.3199 0.1998 0.028 Uiso 1 1 calc R
C1 C 0.88845(17) 0.2394(2) 0.4593(2) 0.0284(7) Uani 1 1 d .
H1 H 0.9149 0.2192 0.5235 0.034 Uiso 1 1 calc R
C2 C 0.81320(18) 0.1882(2) 0.4292(2) 0.0278(6) Uani 1 1 d .
H2 H 0.7891 0.1335 0.4722 0.033 Uiso 1 1 calc R
C3 C 0.77318(17) 0.2175(2) 0.3356(2) 0.0256(6) Uani 1 1 d .
H3A H 0.7216 0.1834 0.3140 0.031 Uiso 1 1 calc R
C4 C 0.81089(16) 0.2987(2) 0.2736(2) 0.0227(6) Uani 1 1 d .
C5 C 0.88694(18) 0.3464(2) 0.3092(2) 0.0251(6) Uani 1 1 d .
H5 H 0.9126 0.4014 0.2679 0.030 Uiso 1 1 calc R
C6 C 0.77126(17) 0.3351(2) 0.1738(2) 0.0213(6) Uani 1 1 d .
C7 C 0.74907(17) 0.3957(2) 0.0161(2) 0.0224(6) Uani 1 1 d .
C8 C 0.67086(18) 0.3784(2) 0.0566(2) 0.0238(6) Uani 1 1 d .
C9 C 0.59590(18) 0.4025(2) 0.0000(2) 0.0290(7) Uani 1 1 d .
H9 H 0.5432 0.3915 0.0279 0.035 Uiso 1 1 calc R
C10 C 0.6032(2) 0.4432(2) -0.0989(2) 0.0334(7) Uani 1 1 d .
H10 H 0.5542 0.4613 -0.1396 0.040 Uiso 1 1 calc R
C11 C 0.68119(19) 0.4583(2) -0.1403(2) 0.0323(7) Uani 1 1 d .
H11 H 0.6832 0.4856 -0.2085 0.039 Uiso 1 1 calc R
C12 C 0.75549(19) 0.4345(2) -0.0851(2) 0.0277(6) Uani 1 1 d .
H12 H 0.8079 0.4440 -0.1140 0.033 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ag N1 158.59(9) . 2_755
F2 Si F2 92.5(2) . 2_754
F2 Si F1 90.47(10) . .
F2 Si F1 91.39(10) 2_754 .
F2 Si F1 91.39(10) . 2_754
F2 Si F1 90.47(10) 2_754 2_754
F1 Si F1 177.31(15) . 2_754
F2 Si F3 89.64(11) . 2_754
F2 Si F3 177.79(12) 2_754 2_754
F1 Si F3 89.02(9) . 2_754
F1 Si F3 89.05(9) 2_754 2_754
F2 Si F3 177.79(12) . .
F2 Si F3 89.64(11) 2_754 .
F1 Si F3 89.05(9) . .
F1 Si F3 89.02(9) 2_754 .
F3 Si F3 88.19(14) 2_754 .
C1 N1 C5 118.7(2) . .
C1 N1 Ag 120.23(18) . 2_755
C5 N1 Ag 119.20(19) . 2_755
C6 N2 C7 105.4(2) . .
C6 N2 Ag 128.23(18) . .
C7 N2 Ag 125.88(18) . .
C6 N3 C8 107.7(2) . .
C6 N3 H3N 126.2 . .
C8 N3 H3N 126.2 . .
N1 C1 C2 122.1(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 119.7(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 118.6(3) . .
C2 C3 H3A 120.7 . .
C4 C3 H3A 120.7 . .
C5 C4 C3 118.4(2) . .
C5 C4 C6 120.1(2) . .
C3 C4 C6 121.5(2) . .
N1 C5 C4 122.5(3) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 N3 112.1(2) . .
N2 C6 C4 125.7(2) . .
N3 C6 C4 122.2(2) . .
C8 C7 C12 121.0(2) . .
C8 C7 N2 108.9(2) . .
C12 C7 N2 130.1(3) . .
N3 C8 C7 105.9(2) . .
N3 C8 C9 132.0(3) . .
C7 C8 C9 122.1(3) . .
C10 C9 C8 116.3(3) . .
C10 C9 H9 121.8 . .
C8 C9 H9 121.8 . .
C9 C10 C11 121.7(3) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C10 122.4(3) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C11 C12 C7 116.5(3) . .
C11 C12 H12 121.7 . .
C7 C12 H12 121.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N2 2.133(2) .
Ag N1 2.166(2) 2_755
Si F2 1.656(2) .
Si F2 1.656(2) 2_754
Si F1 1.6864(17) .
Si F1 1.6864(17) 2_754
Si F3 1.6971(18) 2_754
Si F3 1.6971(18) .
N1 C1 1.339(4) .
N1 C5 1.339(4) .
N1 Ag 2.166(2) 2_755
N2 C6 1.332(4) .
N2 C7 1.394(3) .
N3 C6 1.345(4) .
N3 C8 1.380(4) .
N3 H3N 0.8700 .
C1 C2 1.374(4) .
C1 H1 0.9400 .
C2 C3 1.379(4) .
C2 H2 0.9400 .
C3 C4 1.394(4) .
C3 H3A 0.9400 .
C4 C5 1.386(4) .
C4 C6 1.468(4) .
C5 H5 0.9400 .
C7 C8 1.393(4) .
C7 C12 1.393(4) .
C8 C9 1.393(4) .
C9 C10 1.375(4) .
C9 H9 0.9400 .
C10 C11 1.391(4) .
C10 H10 0.9400 .
C11 C12 1.375(4) .
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 9.2(4) 2_755
N1 Ag N2 C7 -161.9(2) 2_755
C5 N1 C1 C2 0.6(4) .
Ag N1 C1 C2 -163.8(2) 2_755
N1 C1 C2 C3 -0.5(4) .
C1 C2 C3 C4 0.2(4) .
C2 C3 C4 C5 -0.1(4) .
C2 C3 C4 C6 -179.1(3) .
C1 N1 C5 C4 -0.4(4) .
Ag N1 C5 C4 164.1(2) 2_755
C3 C4 C5 N1 0.2(4) .
C6 C4 C5 N1 179.2(3) .
C7 N2 C6 N3 0.2(3) .
Ag N2 C6 N3 -172.25(16) .
C7 N2 C6 C4 -179.4(2) .
Ag N2 C6 C4 8.1(4) .
C8 N3 C6 N2 -0.8(3) .
C8 N3 C6 C4 178.9(2) .
C5 C4 C6 N2 32.1(4) .
C3 C4 C6 N2 -149.0(3) .
C5 C4 C6 N3 -147.6(3) .
C3 C4 C6 N3 31.4(4) .
C6 N2 C7 C8 0.4(3) .
Ag N2 C7 C8 173.11(17) .
C6 N2 C7 C12 -179.6(3) .
Ag N2 C7 C12 -6.9(4) .
C6 N3 C8 C7 1.0(3) .
C6 N3 C8 C9 -177.4(3) .
C12 C7 C8 N3 179.1(2) .
N2 C7 C8 N3 -0.8(3) .
C12 C7 C8 C9 -2.3(4) .
N2 C7 C8 C9 177.8(2) .
N3 C8 C9 C10 178.9(3) .
C7 C8 C9 C10 0.7(4) .
C8 C9 C10 C11 0.7(4) .
C9 C10 C11 C12 -0.6(4) .
C10 C11 C12 C7 -0.9(4) .
C8 C7 C12 C11 2.2(4) .
N2 C7 C12 C11 -177.8(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144956
