#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/20/48/7204887.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_7204887
loop_
_publ_author_name
'Bacchi, Alessia'
'Bosetti, Elsa'
'Carcelli, Mauro'
'Pelagatti, Paolo'
'Rogolino, Dominga'
_publ_section_title
;
 Deconvolution of supramolecular tectons and analysis of the structural
 role of the anions for two ?wheel-and-axle? silver complexes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              177
_journal_paper_doi               10.1039/b405940a
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C36 H30 Ag B F4 N2 O2'
_chemical_formula_weight         717.30
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.2450(10)
_cell_angle_beta                 112.2240(10)
_cell_angle_gamma                91.3010(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9013(7)
_cell_length_b                   11.9578(7)
_cell_length_c                   13.8143(8)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.4
_cell_measurement_theta_min      4.8
_cell_volume                     1652.59(17)
_computing_cell_refinement
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
INC., Madison, Wisconsin, USA.
;
_computing_data_collection
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
INC., Madison, Wisconsin, USA.
;
_computing_data_reduction
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
INC., Madison, Wisconsin, USA.
SADABS: Siemens Area Detector Absorption Correction Software,
Sheldrick G., 1996, University of Goettingen, Germany.
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PARST -  M. Nardelli, J. Appl. Crystallogr. 1995, 28, 659'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22365
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8136
_exptl_absorpt_correction_type   'symmetry-related measurements'
_exptl_absorpt_process_details
'according to procedures implemented in the SADABS package'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin platelet'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                5905
_reflns_number_total             8176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405940a.txt
_cod_data_source_block           '[Ag(LOH)2]BF4'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204887
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.5000 0.5000 0.05931(8) Uani 1 2 d S . .
N1 N 0.54787(14) 0.40530(14) 0.60900(13) 0.0503(3) Uani 1 1 d . . .
O1 O 0.6143(2) 0.09619(14) 0.76368(15) 0.0931(7) Uani 1 1 d . . .
C1 C 0.6326(2) 0.22304(18) 0.83762(17) 0.0625(5) Uani 1 1 d . . .
C2 C 0.60335(19) 0.28769(16) 0.75658(15) 0.0525(4) Uani 1 1 d . . .
C3 C 0.6336(3) 0.41353(19) 0.79692(19) 0.0808(8) Uani 1 1 d . . .
C4 C 0.6036(2) 0.46811(19) 0.72171(18) 0.0707(6) Uani 1 1 d . . .
C5 C 0.5210(2) 0.2838(2) 0.5699(2) 0.0678(6) Uani 1 1 d . . .
C6 C 0.5467(2) 0.2230(2) 0.63996(18) 0.0662(6) Uani 1 1 d . . .
C7 C 0.5460(2) 0.23969(18) 0.89757(17) 0.0610(5) Uani 1 1 d . . .
C8 C 0.4505(4) 0.3012(3) 0.8785(3) 0.0936(10) Uani 1 1 d . . .
C9 C 0.3756(4) 0.3142(3) 0.9370(3) 0.1122(12) Uani 1 1 d . . .
C10 C 0.3973(4) 0.2667(3) 1.0163(3) 0.0986(11) Uani 1 1 d . . .
C11 C 0.4894(3) 0.2007(3) 1.0338(2) 0.0936(10) Uani 1 1 d . . .
C12 C 0.5637(3) 0.1881(2) 0.9762(2) 0.0770(7) Uani 1 1 d . . .
C13 C 0.7666(2) 0.2741(2) 0.9241(2) 0.0746(6) Uani 1 1 d . . .
C14 C 0.8011(3) 0.3708(3) 1.0302(3) 0.0886(8) Uani 1 1 d . . .
C15 C 0.9235(4) 0.4217(5) 1.1033(4) 0.1238(14) Uani 1 1 d . . .
C16 C 1.0145(5) 0.3744(8) 1.0663(7) 0.155(3) Uani 1 1 d . . .
C17 C 0.9815(5) 0.2789(7) 0.9658(7) 0.152(2) Uani 1 1 d . . .
C18 C 0.8601(4) 0.2290(5) 0.8933(4) 0.1197(13) Uani 1 1 d . . .
B B 0.6907(2) -0.18264(18) 0.76877(18) 0.0492(4) Uani 1 1 d . . .
F1 F 0.73145(14) -0.15375(14) 0.69911(12) 0.0884(4) Uani 1 1 d . . .
F2 F 0.57573(11) -0.26155(12) 0.70179(12) 0.0770(4) Uani 1 1 d . . .
F3 F 0.77168(11) -0.24092(12) 0.82569(12) 0.0753(3) Uani 1 1 d . . .
F4 F 0.67701(15) -0.07818(11) 0.84853(11) 0.0778(4) Uani 1 1 d . . .
H8 H 0.431(3) 0.321(3) 0.830(2) 0.084(9) Uiso 1 1 d . . .
H6 H 0.526(2) 0.141(2) 0.607(2) 0.099(9) Uiso 1 1 d . . .
H1O H 0.623(3) 0.063(3) 0.800(2) 0.098(10) Uiso 1 1 d . . .
H10 H 0.348(3) 0.273(3) 1.051(2) 0.107(10) Uiso 1 1 d . . .
H4 H 0.628(2) 0.553(3) 0.747(2) 0.107(9) Uiso 1 1 d . . .
H3 H 0.681(3) 0.463(3) 0.874(3) 0.104(9) Uiso 1 1 d . . .
H11 H 0.507(3) 0.167(3) 1.089(3) 0.121(11) Uiso 1 1 d . . .
H14 H 0.747(3) 0.409(3) 1.061(2) 0.092(10) Uiso 1 1 d . . .
H5 H 0.490(2) 0.238(2) 0.496(2) 0.086(8) Uiso 1 1 d . . .
H12 H 0.630(3) 0.155(2) 0.995(2) 0.092(9) Uiso 1 1 d . . .
H15 H 0.938(3) 0.499(3) 1.168(3) 0.093(10) Uiso 1 1 d . . .
H9 H 0.315(3) 0.353(3) 0.922(3) 0.125(12) Uiso 1 1 d . . .
H17 H 1.033(5) 0.245(5) 0.923(5) 0.23(3) Uiso 1 1 d . . .
H18 H 0.840(3) 0.173(3) 0.819(3) 0.111(12) Uiso 1 1 d . . .
H16 H 1.076(4) 0.423(4) 1.116(4) 0.16(2) Uiso 1 1 d . . .
Ag2 Ag 0.0000 0.0000 1.0000 0.06773(8) Uani 1 2 d S . .
N2 N 0.07453(14) -0.06587(14) 0.87570(12) 0.0534(4) Uani 1 1 d . . .
O2 O 0.37066(14) -0.14342(16) 0.70234(15) 0.0728(4) Uani 1 1 d . . .
C19 C 0.24267(16) -0.20158(18) 0.63531(15) 0.0532(4) Uani 1 1 d . . .
C20 C 0.18184(15) -0.15566(17) 0.71965(14) 0.0451(4) Uani 1 1 d . . .
C21 C 0.07860(18) -0.2230(2) 0.70880(17) 0.0599(5) Uani 1 1 d . . .
C22 C 0.02764(19) -0.17608(19) 0.78682(18) 0.0623(5) Uani 1 1 d . . .
C23 C 0.1738(2) -0.00010(19) 0.88544(16) 0.0588(5) Uani 1 1 d . . .
C24 C 0.22859(19) -0.0408(2) 0.81034(16) 0.0556(5) Uani 1 1 d . . .
C25 C 0.1856(2) -0.1532(2) 0.54254(18) 0.0718(6) Uani 1 1 d . . .
C26 C 0.0625(3) -0.1867(4) 0.4724(3) 0.1038(10) Uani 1 1 d . . .
C27 C 0.0090(5) -0.1424(6) 0.3873(3) 0.1400(17) Uani 1 1 d . . .
C28 C 0.0835(6) -0.0623(5) 0.3774(4) 0.151(2) Uani 1 1 d . . .
C29 C 0.2063(6) -0.0268(5) 0.4476(5) 0.1454(17) Uani 1 1 d . . .
C30 C 0.2586(4) -0.0709(3) 0.5316(3) 0.1014(9) Uani 1 1 d . . .
C31 C 0.23265(17) -0.34107(19) 0.58758(17) 0.0587(5) Uani 1 1 d . . .
C32 C 0.2602(2) -0.3979(2) 0.6617(2) 0.0790(7) Uani 1 1 d . . .
C33 C 0.2583(3) -0.5240(3) 0.6212(3) 0.0995(10) Uani 1 1 d . . .
C34 C 0.2299(2) -0.5933(3) 0.5070(3) 0.0952(10) Uani 1 1 d . . .
C35 C 0.2060(3) -0.5379(3) 0.4343(3) 0.0952(10) Uani 1 1 d . . .
C36 C 0.2062(2) -0.4129(2) 0.4723(2) 0.0756(7) Uani 1 1 d . . .
H22 H -0.046(2) -0.2202(19) 0.7864(18) 0.063(6) Uiso 1 1 d . . .
H21 H 0.043(2) -0.301(2) 0.652(2) 0.070(6) Uiso 1 1 d . . .
H35 H 0.177(2) -0.582(2) 0.352(2) 0.077(7) Uiso 1 1 d . . .
H24 H 0.301(2) 0.008(2) 0.8249(18) 0.068(6) Uiso 1 1 d . . .
H23 H 0.211(2) 0.083(2) 0.957(2) 0.074(7) Uiso 1 1 d . . .
H32 H 0.279(2) -0.347(2) 0.741(2) 0.081(7) Uiso 1 1 d . . .
H2O H 0.410(2) -0.189(2) 0.6903(19) 0.063(7) Uiso 1 1 d . . .
H33 H 0.272(2) -0.556(2) 0.671(2) 0.081(8) Uiso 1 1 d . . .
H36 H 0.189(3) -0.365(3) 0.424(2) 0.105(10) Uiso 1 1 d . . .
H34 H 0.227(3) -0.678(3) 0.485(3) 0.111(10) Uiso 1 1 d . . .
H27 H -0.080(4) -0.200(3) 0.344(3) 0.130(14) Uiso 1 1 d . . .
H26 H 0.013(2) -0.255(2) 0.4680(19) 0.063(7) Uiso 1 1 d . . .
H30 H 0.363(4) -0.044(4) 0.594(4) 0.162(15) Uiso 1 1 d . . .
H28 H 0.036(4) -0.043(4) 0.303(4) 0.207(18) Uiso 1 1 d . . .
H29 H 0.253(5) 0.033(5) 0.429(5) 0.22(2) Uiso 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N1 Ag1 N1 180.00(6) . 2_666 ?
C4 N1 C5 116.59(16) . . ?
C4 N1 Ag1 119.98(13) . . ?
C5 N1 Ag1 123.39(13) . . ?
O1 C1 C13 111.66(19) . . ?
O1 C1 C7 109.80(18) . . ?
C13 C1 C7 111.32(17) . . ?
O1 C1 C2 104.10(15) . . ?
C13 C1 C2 107.58(16) . . ?
C7 C1 C2 112.17(16) . . ?
C6 C2 C3 116.36(17) . . ?
C6 C2 C1 121.52(17) . . ?
C3 C2 C1 122.12(17) . . ?
C4 C3 C2 120.4(2) . . ?
N1 C4 C3 123.1(2) . . ?
N1 C5 C6 123.6(2) . . ?
C2 C6 C5 120.0(2) . . ?
C8 C7 C12 117.4(2) . . ?
C8 C7 C1 124.09(18) . . ?
C12 C7 C1 118.5(2) . . ?
C7 C8 C9 121.2(3) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C11 119.5(3) . . ?
C10 C11 C12 120.1(3) . . ?
C11 C12 C7 121.3(3) . . ?
C14 C13 C18 117.5(3) . . ?
C14 C13 C1 122.9(2) . . ?
C18 C13 C1 119.5(3) . . ?
C13 C14 C15 121.7(4) . . ?
C14 C15 C16 118.5(5) . . ?
C17 C16 C15 119.8(5) . . ?
C16 C17 C18 121.5(5) . . ?
C17 C18 C13 121.0(5) . . ?
F1 B F3 111.11(17) . . ?
F1 B F4 110.79(16) . . ?
F3 B F4 109.17(16) . . ?
F1 B F2 109.23(17) . . ?
F3 B F2 108.44(15) . . ?
F4 B F2 108.01(17) . . ?
N2 Ag2 N2 180.00(5) . 2_557 ?
C22 N2 C23 116.85(16) . . ?
C22 N2 Ag2 121.83(13) . . ?
C23 N2 Ag2 121.28(12) . . ?
O2 C19 C31 108.99(15) . . ?
O2 C19 C20 104.91(14) . . ?
C31 C19 C20 112.04(16) . . ?
O2 C19 C25 109.01(17) . . ?
C31 C19 C25 114.05(16) . . ?
C20 C19 C25 107.42(15) . . ?
C24 C20 C21 116.70(16) . . ?
C24 C20 C19 120.02(16) . . ?
C21 C20 C19 123.27(16) . . ?
C22 C21 C20 120.47(18) . . ?
N2 C22 C21 122.64(18) . . ?
N2 C23 C24 123.50(18) . . ?
C23 C24 C20 119.83(18) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 C19 121.0(3) . . ?
C30 C25 C19 120.2(2) . . ?
C25 C26 C27 121.5(4) . . ?
C28 C27 C26 118.5(5) . . ?
C29 C28 C27 120.7(4) . . ?
C28 C29 C30 120.5(5) . . ?
C25 C30 C29 120.0(4) . . ?
C32 C31 C36 118.1(2) . . ?
C32 C31 C19 119.46(18) . . ?
C36 C31 C19 122.3(2) . . ?
C31 C32 C33 120.5(3) . . ?
C34 C33 C32 120.4(4) . . ?
C35 C34 C33 119.5(3) . . ?
C34 C35 C36 121.1(3) . . ?
C35 C36 C31 120.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.1320(13) . ?
Ag1 N1 2.1320(13) 2_666 ?
N1 C4 1.319(3) . ?
N1 C5 1.326(3) . ?
O1 C1 1.427(2) . ?
C1 C13 1.519(3) . ?
C1 C7 1.523(3) . ?
C1 C2 1.531(2) . ?
C2 C6 1.364(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.370(3) . ?
C5 C6 1.370(3) . ?
C7 C8 1.364(4) . ?
C7 C12 1.394(3) . ?
C8 C9 1.390(4) . ?
C9 C10 1.361(5) . ?
C10 C11 1.366(5) . ?
C11 C12 1.374(4) . ?
C13 C14 1.375(4) . ?
C13 C18 1.387(4) . ?
C14 C15 1.376(5) . ?
C15 C16 1.408(8) . ?
C16 C17 1.324(8) . ?
C17 C18 1.364(7) . ?
B F1 1.370(2) . ?
B F3 1.380(2) . ?
B F4 1.380(2) . ?
B F2 1.394(2) . ?
Ag2 N2 2.1249(14) . ?
Ag2 N2 2.1249(14) 2_557 ?
N2 C22 1.334(2) . ?
N2 C23 1.338(2) . ?
O2 C19 1.435(2) . ?
C19 C31 1.526(3) . ?
C19 C20 1.535(2) . ?
C19 C25 1.536(3) . ?
C20 C24 1.378(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.377(3) . ?
C23 C24 1.372(3) . ?
C25 C26 1.361(4) . ?
C25 C30 1.386(4) . ?
C26 C27 1.411(5) . ?
C27 C28 1.370(7) . ?
C28 C29 1.359(7) . ?
C29 C30 1.394(5) . ?
C31 C32 1.378(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.391(4) . ?
C33 C34 1.372(5) . ?
C34 C35 1.351(5) . ?
C35 C36 1.383(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O F4 0.73(3) 2.07(3) 2.7456(19) 154(3) .
O2 H2O F2 0.74(2) 2.15(2) 2.849(2) 159(2) .
C4 H4 F2 0.93(3) 2.56(3) 3.360(2) 144(2) 1_565
C5 H5 F2 0.88(3) 2.67(3) 3.383(3) 140(2) 2_656
C22 H22 F3 1.01(2) 2.45(2) 3.408(2) 157.1(17) 1_455
C23 H23 F3 1.04(2) 2.80(2) 3.728(2) 149.8(17) 2_657
C23 H23 F4 1.04(2) 2.53(2) 3.149(2) 117.9(16) 2_657
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 N1 C5 2.3(3) . . 2_666 2_666 ?
C22 N2 N2 C23 -2.4(3) . . 2_557 2_557 ?
O1 C1 C2 C6 12.7(3) . . . . ?
O2 C19 C20 C24 30.0(2) . . . . ?
O1 C1 C1 O1 180.0 . . 2_666 2_666 ?
O2 C19 C19 O2 180.0 . . 2_557 2_557 ?
C6 C2 C1 O1 12.7(3) . . . . ?
C12 C7 C1 O1 66.3(3) . . . . ?
C18 C13 C1 O1 32.6(3) . . . . ?
C24 C20 C19 O2 30.0(2) . . . . ?
C32 C31 C19 O2 69.4(2) . . . . ?
C30 C25 C19 O2 2.8(3) . . . . ?
C1 C1 C19 C19 -109.46(3) 2_666 . . 2_557 ?
O1 F4 F2 O2 -56.55(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195549
