#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:19:08 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301842 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/52/4505265.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_4505265
loop_
_publ_author_name
'Jung, Ok-Sang'
'Kim, Yun Ju'
'Lee, Young-A'
'Kang, Shin Won'
'Choi, Sung Nak'
_publ_section_title
;
 Tunable Transannular Silver−Silver Interaction in Molecular
 Rectangles
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              23
_journal_paper_doi               10.1021/cg0341048
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C28 H40 Ag2 N6 O8 Si4'
_chemical_formula_weight         916.76
_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                90.00
_cell_angle_beta                 128.902(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.894(2)
_cell_length_b                   14.2244(15)
_cell_length_c                   15.8191(18)
_cell_measurement_temperature    298(2)
_cell_volume                     3833.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12281
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.198
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0448
_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)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                2154
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0341048si20030726_100740.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3834.0(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4505265
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
Ag1 Ag 0.26522(3) 0.63966(3) 0.50172(4) 0.0631(2) Uani 1 1 d .
Si1 Si 0.11288(9) 0.65961(10) -0.03031(12) 0.0482(4) Uani 1 1 d .
Si2 Si 0.06518(8) 0.86837(10) -0.04133(12) 0.0498(4) Uani 1 1 d .
O1 O 0.1027(2) 0.7735(2) -0.0503(3) 0.0542(9) Uani 1 1 d .
N1 N 0.2209(3) 0.6319(3) 0.3344(4) 0.0543(11) Uani 1 1 d .
N2 N 0.1788(3) 0.8758(3) 0.3273(4) 0.0553(11) Uani 1 1 d .
C1 C 0.2616(3) 0.6690(4) 0.3057(5) 0.0569(14) Uani 1 1 d .
H1 H 0.3133 0.6930 0.3616 0.068 Uiso 1 1 calc R
C2 C 0.2328(3) 0.6741(4) 0.2000(4) 0.0543(14) Uani 1 1 d .
H2 H 0.2643 0.7015 0.1835 0.065 Uiso 1 1 calc R
C3 C 0.1584(3) 0.6399(3) 0.1164(4) 0.0457(12) Uani 1 1 d .
C4 C 0.1181(3) 0.5989(4) 0.1480(5) 0.0619(16) Uani 1 1 d .
H4 H 0.0674 0.5714 0.0942 0.074 Uiso 1 1 calc R
C5 C 0.1497(3) 0.5972(4) 0.2556(5) 0.0643(16) Uani 1 1 d .
H5 H 0.1196 0.5701 0.2747 0.077 Uiso 1 1 calc R
C6 C 0.2154(3) 0.9135(4) 0.2926(5) 0.0570(14) Uani 1 1 d .
H6 H 0.2666 0.9400 0.3451 0.068 Uiso 1 1 calc R
C7 C 0.1825(3) 0.9158(4) 0.1845(4) 0.0569(14) Uani 1 1 d .
H7 H 0.2113 0.9431 0.1635 0.068 Uiso 1 1 calc R
C8 C 0.1080(3) 0.8788(3) 0.1054(4) 0.0491(13) Uani 1 1 d .
C9 C 0.0707(3) 0.8409(4) 0.1432(5) 0.0603(15) Uani 1 1 d .
H9 H 0.0188 0.8153 0.0926 0.072 Uiso 1 1 calc R
C10 C 0.1072(4) 0.8397(4) 0.2522(5) 0.0641(16) Uani 1 1 d .
H10 H 0.0802 0.8117 0.2757 0.077 Uiso 1 1 calc R
C11 C 0.1804(3) 0.6213(4) -0.0554(5) 0.0671(17) Uani 1 1 d .
H11A H 0.2281 0.6571 -0.0107 0.080 Uiso 1 1 calc R
H11B H 0.1563 0.6310 -0.1305 0.080 Uiso 1 1 calc R
H11C H 0.1921 0.5557 -0.0381 0.080 Uiso 1 1 calc R
C12 C 0.0175(3) 0.5982(4) -0.1168(4) 0.0672(16) Uani 1 1 d .
H12A H -0.0064 0.6080 -0.1919 0.081 Uiso 1 1 calc R
H12B H -0.0162 0.6225 -0.1027 0.081 Uiso 1 1 calc R
H12C H 0.0256 0.5321 -0.1010 0.081 Uiso 1 1 calc R
C13 C 0.0975(3) 0.9690(4) -0.0782(5) 0.0691(17) Uani 1 1 d .
H13A H 0.1538 0.9695 -0.0324 0.083 Uiso 1 1 calc R
H13B H 0.0796 1.0264 -0.0686 0.083 Uiso 1 1 calc R
H13C H 0.0761 0.9633 -0.1527 0.083 Uiso 1 1 calc R
C14 C -0.0424(3) 0.8581(4) -0.1293(5) 0.0736(18) Uani 1 1 d .
H14A H -0.0562 0.8053 -0.1067 0.088 Uiso 1 1 calc R
H14B H -0.0632 0.8493 -0.2032 0.088 Uiso 1 1 calc R
H14C H -0.0640 0.9144 -0.1240 0.088 Uiso 1 1 calc R
N3 N 0.3984(3) 0.8300(4) 0.5355(5) 0.0694(14) Uani 1 1 d .
O2 O 0.3907(3) 0.7500(4) 0.5561(4) 0.1099(18) Uani 1 1 d .
O3 O 0.3761(3) 0.8981(4) 0.5557(5) 0.125(2) Uani 1 1 d .
O4 O 0.4226(3) 0.8383(4) 0.4857(5) 0.1144(19) 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'
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'
Si Si 0.0817 0.0704 '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
N2 Ag1 N1 169.45(15) 7_566 .
N2 Ag1 Ag1 93.98(11) 7_566 7_566
N1 Ag1 Ag1 95.75(11) . 7_566
O1 Si1 C11 106.4(2) . .
O1 Si1 C12 111.8(2) . .
C11 Si1 C12 112.8(3) . .
O1 Si1 C3 106.71(19) . .
C11 Si1 C3 110.3(2) . .
C12 Si1 C3 108.7(2) . .
O1 Si2 C14 110.1(2) . .
O1 Si2 C13 107.4(2) . .
C14 Si2 C13 112.7(3) . .
O1 Si2 C8 106.5(2) . .
C14 Si2 C8 110.3(3) . .
C13 Si2 C8 109.6(2) . .
Si2 O1 Si1 144.7(2) . .
C5 N1 C1 117.7(5) . .
C5 N1 Ag1 121.5(4) . .
C1 N1 Ag1 120.6(4) . .
C6 N2 C10 117.3(5) . .
C6 N2 Ag1 122.6(4) . 7_566
C10 N2 Ag1 119.9(4) . 7_566
N1 C1 C2 122.8(5) . .
C1 C2 C3 120.6(5) . .
C4 C3 C2 115.8(5) . .
C4 C3 Si1 122.8(4) . .
C2 C3 Si1 121.1(4) . .
C5 C4 C3 120.9(5) . .
N1 C5 C4 122.2(5) . .
N2 C6 C7 122.6(5) . .
C6 C7 C8 120.7(5) . .
C9 C8 C7 115.7(5) . .
C9 C8 Si2 121.9(4) . .
C7 C8 Si2 122.1(4) . .
C10 C9 C8 120.7(5) . .
N2 C10 C9 123.0(5) . .
O4 N3 O3 120.8(7) . .
O4 N3 O2 117.3(7) . .
O3 N3 O2 121.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.168(5) 7_566
Ag1 N1 2.175(5) .
Ag1 Ag1 3.2024(9) 7_566
Si1 O1 1.639(3) .
Si1 C11 1.837(5) .
Si1 C12 1.846(5) .
Si1 C3 1.885(5) .
Si2 O1 1.631(3) .
Si2 C14 1.841(6) .
Si2 C13 1.846(5) .
Si2 C8 1.886(6) .
N1 C5 1.336(6) .
N1 C1 1.339(7) .
N2 C6 1.334(7) .
N2 C10 1.339(7) .
N2 Ag1 2.168(5) 7_566
C1 C2 1.368(7) .
C2 C3 1.391(7) .
C3 C4 1.387(7) .
C4 C5 1.378(7) .
C6 C7 1.378(7) .
C7 C8 1.393(7) .
C8 C9 1.388(7) .
C9 C10 1.371(7) .
N3 O4 1.200(6) .
N3 O3 1.214(7) .
N3 O2 1.225(6) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145776
