#------------------------------------------------------------------------------
#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/52/7025276.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_7025276
loop_
_publ_author_name
'Fenton, Hazel'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 Hierarchical self-assembly of heteronuclear co-ordination networks.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3805
_journal_page_last               3815
_journal_paper_doi               10.1039/b926264d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C40 H28 Ag2 N10 O6'
_chemical_formula_weight         960.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.361(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5051(4)
_cell_length_b                   18.8729(9)
_cell_length_c                   12.8752(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.73
_cell_volume                     1812.45(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29358
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0231
_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)+(0.0244P)²+2.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                3179
_reflns_number_total             3713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926264d.txt
_cod_data_source_block           imw1202p21c
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1812.45(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.28910(2) 0.491034(9) 0.285610(14) 0.02311(7) Uani 1 1 d .
N11 N 0.2612(2) 0.46236(10) 0.46181(15) 0.0197(4) Uani 1 1 d .
C12 C 0.2448(3) 0.51751(12) 0.52651(17) 0.0172(4) Uani 1 1 d .
C13 C 0.1915(3) 0.50839(13) 0.62599(18) 0.0217(5) Uani 1 1 d .
H13 H 0.1803 0.5480 0.6704 0.026 Uiso 1 1 calc R
C14 C 0.1551(3) 0.44059(13) 0.65879(19) 0.0242(5) Uani 1 1 d .
H14 H 0.1188 0.4330 0.7263 0.029 Uiso 1 1 calc R
C15 C 0.1720(3) 0.38421(13) 0.59281(19) 0.0249(5) Uani 1 1 d .
H15 H 0.1470 0.3373 0.6137 0.030 Uiso 1 1 calc R
C16 C 0.2263(3) 0.39729(12) 0.49550(19) 0.0227(5) Uani 1 1 d .
H16 H 0.2394 0.3582 0.4504 0.027 Uiso 1 1 calc R
N21 N 0.3527(2) 0.66192(9) 0.37024(14) 0.0179(4) Uani 1 1 d .
N22 N 0.3294(2) 0.59238(9) 0.38730(14) 0.0164(4) Uani 1 1 d .
C23 C 0.2840(3) 0.58754(12) 0.48506(17) 0.0163(4) Uani 1 1 d .
C24 C 0.2800(3) 0.65518(12) 0.53054(18) 0.0211(5) Uani 1 1 d .
H24 H 0.2523 0.6666 0.5988 0.025 Uiso 1 1 calc R
C25 C 0.3246(3) 0.70120(12) 0.45500(18) 0.0212(5) Uani 1 1 d .
H25 H 0.3341 0.7513 0.4610 0.025 Uiso 1 1 calc R
C26 C 0.4173(3) 0.68525(12) 0.27265(17) 0.0186(4) Uani 1 1 d .
H26A H 0.5442 0.6709 0.2726 0.022 Uiso 1 1 calc R
H26B H 0.4118 0.7376 0.2687 0.022 Uiso 1 1 calc R
C31 C 0.3084(3) 0.65431(11) 0.17767(17) 0.0170(4) Uani 1 1 d .
C32 C 0.3867(3) 0.60573(12) 0.11769(18) 0.0191(5) Uani 1 1 d .
H32 H 0.5071 0.5916 0.1377 0.023 Uiso 1 1 calc R
C33 C 0.2929(3) 0.57652(12) 0.02735(18) 0.0213(5) Uani 1 1 d .
H33 H 0.3499 0.5434 -0.0137 0.026 Uiso 1 1 calc R
C34 C 0.1185(3) 0.59613(12) -0.00123(17) 0.0197(5) Uani 1 1 d .
C35 C 0.0291(3) 0.64559(12) 0.05887(17) 0.0185(4) Uani 1 1 d .
C36 C 0.1264(3) 0.67541(11) 0.14941(17) 0.0166(4) Uani 1 1 d .
C37 C -0.0224(3) 0.43410(13) 0.09355(18) 0.0228(5) Uani 1 1 d .
N38 N 0.0592(3) 0.45865(12) 0.16502(16) 0.0275(5) Uani 1 1 d .
C41 C -0.1520(3) 0.66616(13) 0.03112(19) 0.0236(5) Uani 1 1 d .
H41 H -0.2180 0.6466 -0.0294 0.028 Uiso 1 1 calc R
C42 C -0.2317(3) 0.71388(13) 0.0911(2) 0.0275(5) Uani 1 1 d .
H42 H -0.3534 0.7267 0.0724 0.033 Uiso 1 1 calc R
C43 C -0.1359(3) 0.74414(13) 0.17996(19) 0.0242(5) Uani 1 1 d .
H43 H -0.1929 0.7775 0.2205 0.029 Uiso 1 1 calc R
C44 C 0.0392(3) 0.72583(12) 0.20851(18) 0.0200(5) Uani 1 1 d .
H44 H 0.1031 0.7470 0.2684 0.024 Uiso 1 1 calc R
O1 O 0.6763(2) 0.35377(9) 0.18789(15) 0.0305(4) Uani 1 1 d .
O2 O 0.4229(3) 0.35655(10) 0.25205(18) 0.0421(5) Uani 1 1 d .
O3 O 0.5220(2) 0.45129(8) 0.18466(13) 0.0263(4) Uani 1 1 d .
N1 N 0.5396(2) 0.38642(10) 0.20719(15) 0.0199(4) 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'
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_3
N38 Ag1 N22 130.48(7) .
N38 Ag1 N11 116.91(7) .
N22 Ag1 N11 70.54(6) .
N38 Ag1 O3 95.10(7) .
N22 Ag1 O3 120.27(6) .
N11 Ag1 O3 126.36(6) .
C16 N11 C12 118.3(2) .
C16 N11 Ag1 124.23(15) .
C12 N11 Ag1 116.13(15) .
N11 C12 C13 121.9(2) .
N11 C12 C23 115.80(19) .
C13 C12 C23 122.3(2) .
C14 C13 C12 118.7(2) .
C14 C13 H13 120.6 .
C12 C13 H13 120.6 .
C15 C14 C13 119.5(2) .
C15 C14 H14 120.3 .
C13 C14 H14 120.3 .
C14 C15 C16 118.6(2) .
C14 C15 H15 120.7 .
C16 C15 H15 120.7 .
N11 C16 C15 123.1(2) .
N11 C16 H16 118.5 .
C15 C16 H16 118.5 .
N22 N21 C25 111.58(18) .
N22 N21 C26 119.66(17) .
C25 N21 C26 128.51(19) .
C23 N22 N21 105.68(17) .
C23 N22 Ag1 116.25(14) .
N21 N22 Ag1 136.37(14) .
N22 C23 C24 110.36(19) .
N22 C23 C12 118.95(19) .
C24 C23 C12 130.7(2) .
C25 C24 C23 105.1(2) .
C25 C24 H24 127.4 .
C23 C24 H24 127.4 .
N21 C25 C24 107.2(2) .
N21 C25 H25 126.4 .
C24 C25 H25 126.4 .
N21 C26 C31 112.18(17) .
N21 C26 H26A 109.2 .
C31 C26 H26A 109.2 .
N21 C26 H26B 109.2 .
C31 C26 H26B 109.2 .
H26A C26 H26B 107.9 .
C32 C31 C36 119.9(2) .
C32 C31 C26 119.1(2) .
C36 C31 C26 120.93(19) .
C31 C32 C33 121.5(2) .
C31 C32 H32 119.3 .
C33 C32 H32 119.3 .
C34 C33 C32 119.5(2) .
C34 C33 H33 120.2 .
C32 C33 H33 120.2 .
C33 C34 C35 121.6(2) .
C33 C34 C37 119.4(2) 3_565
C35 C34 C37 119.0(2) 3_565
C41 C35 C36 119.2(2) .
C41 C35 C34 122.5(2) .
C36 C35 C34 118.3(2) .
C35 C36 C44 118.6(2) .
C35 C36 C31 119.2(2) .
C44 C36 C31 122.2(2) .
N38 C37 C34 177.5(2) 3_565
C37 N38 Ag1 162.8(2) .
C42 C41 C35 120.3(2) .
C42 C41 H41 119.9 .
C35 C41 H41 119.9 .
C41 C42 C43 120.8(2) .
C41 C42 H42 119.6 .
C43 C42 H42 119.6 .
C44 C43 C42 120.4(2) .
C44 C43 H43 119.8 .
C42 C43 H43 119.8 .
C43 C44 C36 120.7(2) .
C43 C44 H44 119.7 .
C36 C44 H44 119.7 .
N1 O3 Ag1 103.98(12) .
O2 N1 O1 120.6(2) .
O2 N1 O3 119.23(19) .
O1 N1 O3 120.11(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N38 2.273(2) .
Ag1 N22 2.3187(18) .
Ag1 N11 2.3641(19) .
Ag1 O3 2.4106(16) .
N11 C16 1.338(3) .
N11 C12 1.347(3) .
C12 C13 1.394(3) .
C12 C23 1.467(3) .
C13 C14 1.384(3) .
C13 H13 0.9500 .
C14 C15 1.376(4) .
C14 H14 0.9500 .
C15 C16 1.382(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N21 N22 1.345(3) .
N21 C25 1.355(3) .
N21 C26 1.464(3) .
N22 C23 1.343(3) .
C23 C24 1.406(3) .
C24 C25 1.373(3) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.511(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.372(3) .
C31 C36 1.431(3) .
C32 C33 1.404(3) .
C32 H32 0.9500 .
C33 C34 1.371(3) .
C33 H33 0.9500 .
C34 C35 1.427(3) .
C34 C37 1.438(3) 3_565
C35 C41 1.421(3) .
C35 C36 1.421(3) .
C36 C44 1.423(3) .
C37 N38 1.146(3) .
C37 C34 1.438(3) 3_565
C41 C42 1.366(4) .
C41 H41 0.9500 .
C42 C43 1.404(4) .
C42 H42 0.9500 .
C43 C44 1.369(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
O1 N1 1.246(2) .
O2 N1 1.237(3) .
O3 N1 1.262(2) .
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
_geom_torsion_site_symmetry_4
N38 Ag1 N11 C16 53.3(2) . .
N22 Ag1 N11 C16 179.62(19) . .
O3 Ag1 N11 C16 -66.6(2) . .
N38 Ag1 N11 C12 -113.27(16) . .
N22 Ag1 N11 C12 13.09(14) . .
O3 Ag1 N11 C12 126.90(14) . .
C16 N11 C12 C13 -0.6(3) . .
Ag1 N11 C12 C13 166.79(16) . .
C16 N11 C12 C23 -179.74(19) . .
Ag1 N11 C12 C23 -12.4(2) . .
N11 C12 C13 C14 0.2(3) . .
C23 C12 C13 C14 179.3(2) . .
C12 C13 C14 C15 -0.1(3) . .
C13 C14 C15 C16 0.4(3) . .
C12 N11 C16 C15 0.9(3) . .
Ag1 N11 C16 C15 -165.37(17) . .
C14 C15 C16 N11 -0.8(4) . .
C25 N21 N22 C23 0.5(2) . .
C26 N21 N22 C23 175.22(18) . .
C25 N21 N22 Ag1 164.30(16) . .
C26 N21 N22 Ag1 -21.0(3) . .
N38 Ag1 N22 C23 96.94(16) . .
N11 Ag1 N22 C23 -12.30(14) . .
O3 Ag1 N22 C23 -133.76(14) . .
N38 Ag1 N22 N21 -65.6(2) . .
N11 Ag1 N22 N21 -174.9(2) . .
O3 Ag1 N22 N21 63.7(2) . .
N21 N22 C23 C24 -0.5(2) . .
Ag1 N22 C23 C24 -168.04(14) . .
N21 N22 C23 C12 178.50(18) . .
Ag1 N22 C23 C12 10.9(2) . .
N11 C12 C23 N22 1.2(3) . .
C13 C12 C23 N22 -178.0(2) . .
N11 C12 C23 C24 179.8(2) . .
C13 C12 C23 C24 0.7(4) . .
N22 C23 C24 C25 0.2(3) . .
C12 C23 C24 C25 -178.6(2) . .
N22 N21 C25 C24 -0.4(3) . .
C26 N21 C25 C24 -174.5(2) . .
C23 C24 C25 N21 0.1(2) . .
N22 N21 C26 C31 51.6(3) . .
C25 N21 C26 C31 -134.7(2) . .
N21 C26 C31 C32 -111.9(2) . .
N21 C26 C31 C36 68.6(3) . .
C36 C31 C32 C33 0.9(3) . .
C26 C31 C32 C33 -178.6(2) . .
C31 C32 C33 C34 -0.8(3) . .
C32 C33 C34 C35 -0.2(3) . .
C32 C33 C34 C37 -179.7(2) . 3_565
C33 C34 C35 C41 -179.4(2) . .
C37 C34 C35 C41 0.1(3) 3_565 .
C33 C34 C35 C36 0.9(3) . .
C37 C34 C35 C36 -179.5(2) 3_565 .
C41 C35 C36 C44 -0.9(3) . .
C34 C35 C36 C44 178.76(19) . .
C41 C35 C36 C31 179.6(2) . .
C34 C35 C36 C31 -0.8(3) . .
C32 C31 C36 C35 -0.1(3) . .
C26 C31 C36 C35 179.36(19) . .
C32 C31 C36 C44 -179.6(2) . .
C26 C31 C36 C44 -0.1(3) . .
C34 C37 N38 Ag1 -36(7) 3_565 .
N22 Ag1 N38 C37 148.7(7) . .
N11 Ag1 N38 C37 -124.6(7) . .
O3 Ag1 N38 C37 10.9(7) . .
C36 C35 C41 C42 -0.2(3) . .
C34 C35 C41 C42 -179.8(2) . .
C35 C41 C42 C43 0.9(4) . .
C41 C42 C43 C44 -0.5(4) . .
C42 C43 C44 C36 -0.6(3) . .
C35 C36 C44 C43 1.3(3) . .
C31 C36 C44 C43 -179.2(2) . .
N38 Ag1 O3 N1 -85.66(14) . .
N22 Ag1 O3 N1 130.57(13) . .
N11 Ag1 O3 N1 43.39(16) . .
Ag1 O3 N1 O2 14.2(2) . .
Ag1 O3 N1 O1 -163.08(17) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139161565
