#------------------------------------------------------------------------------
#$Date: 2023-12-01 10:31:03 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/00/1500046.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_1500046
loop_
_publ_author_name
'Yoon, Il'
'Lee, Yoon Hee'
'Lee, Shim Sung'
'Lee, Sang Cheol'
'Park, Sung Bae'
_publ_contact_author_address
;
Prof Shim Sung Lee
Dept of Chemistry & Research Inst of Natural Sciences
Gyeongsang National University
Chinju 660-701
KOREA
;
_publ_contact_author_email       sslee@nongae.gsnu.ac.kr
_publ_contact_author_name        'Prof Shim Sung Lee'
_publ_section_references
;
Siemens, SMART and SAINT. Area detector Control and Intergration Software.
Version 4.0, Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin,
USA. 1996.

G. M. Sheldrick, SHELXTL. Structure Determination Programs. Version 5.03,
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. 1996.

;
_publ_section_title
;
 S2O2 donor cyclic and acyclic ionophores: Potentiometric sensing for
 Ag(i) and a new nitrate-bridged dimeric Ag(i) complex of the acyclic
 ionophore with an unusual structure
;
_journal_issue                   10
_journal_name_full               'The Analyst'
_journal_page_first              1773
_journal_paper_doi               10.1039/b105136a
_journal_volume                  126
_journal_year                    2001
_chemical_formula_sum            'C40 H52 Ag2 F6 N O7 P S4'
_chemical_formula_weight         1147.78
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.8522(15)
_cell_length_b                   7.5310(4)
_cell_length_c                   14.0178(8)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.78
_cell_volume                     2420.4(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7809
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0340
_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)+(0.0657P)²+0.7979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4355
_reflns_number_total             4790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            crystallography_data.txt
_cod_data_source_block           '[Ag2(I)2(NO3)](PF6)'
_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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1500046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Ag Ag -0.474998(10) -0.31201(4) -0.871806(18) 0.06213(10) Uani 1 1 d . . .
S1 S -0.37487(4) -0.44195(16) -0.80448(7) 0.0617(2) Uani 1 1 d . . .
S2 S -0.57150(4) -0.46300(13) -0.93093(7) 0.0571(2) Uani 1 1 d . . .
O1 O -0.43001(14) -0.1707(5) -0.6905(2) 0.0797(9) Uani 1 1 d . . .
O2 O -0.54661(14) -0.1184(5) -0.7982(3) 0.0761(8) Uani 1 1 d . . .
C1 C -0.2882(3) -0.7837(9) -0.7407(5) 0.0915(16) Uani 1 1 d . . .
H1 H -0.2900 -0.7435 -0.8065 0.110 Uiso 1 1 calc R . .
C2 C -0.2390(3) -0.8718(9) -0.6852(6) 0.109(2) Uani 1 1 d . . .
H2 H -0.2071 -0.8910 -0.7133 0.131 Uiso 1 1 calc R . .
C3 C -0.2348(4) -0.9316(10) -0.5921(6) 0.115(3) Uani 1 1 d . . .
H3 H -0.2001 -0.9914 -0.5548 0.138 Uiso 1 1 calc R . .
C4 C -0.2802(4) -0.9060(10) -0.5522(5) 0.112(2) Uani 1 1 d . . .
H4 H -0.2780 -0.9502 -0.4870 0.134 Uiso 1 1 calc R . .
C5 C -0.3303(2) -0.8148(11) -0.6066(3) 0.0873(13) Uani 1 1 d . . .
H5 H -0.3619 -0.7946 -0.5777 0.105 Uiso 1 1 calc R . .
C6 C -0.3345(2) -0.7534(6) -0.7022(3) 0.0698(11) Uani 1 1 d . . .
C7 C -0.38929(19) -0.6625(7) -0.7613(4) 0.0691(10) Uani 1 1 d . . .
H7A H -0.4157 -0.6512 -0.7209 0.083 Uiso 1 1 calc R . .
H7B H -0.4078 -0.7347 -0.8176 0.083 Uiso 1 1 calc R . .
C8 C -0.34504(16) -0.3238(8) -0.6898(3) 0.0676(9) Uani 1 1 d . . .
H8A H -0.3140 -0.3934 -0.6485 0.081 Uiso 1 1 calc R . .
H8B H -0.3284 -0.2145 -0.7044 0.081 Uiso 1 1 calc R . .
C9 C -0.3875(2) -0.2823(7) -0.6330(3) 0.0719(12) Uani 1 1 d . . .
H9A H -0.4051 -0.3897 -0.6181 0.086 Uiso 1 1 calc R . .
H9B H -0.3681 -0.2250 -0.5716 0.086 Uiso 1 1 calc R . .
C10 C -0.4742(3) -0.1338(9) -0.6411(4) 0.0944(17) Uani 1 1 d . . .
H10A H -0.4576 -0.0705 -0.5805 0.113 Uiso 1 1 calc R . .
H10B H -0.4906 -0.2427 -0.6255 0.113 Uiso 1 1 calc R . .
C11 C -0.5187(3) -0.0277(10) -0.7073(4) 0.0998(19) Uani 1 1 d . . .
H11A H -0.5476 0.0037 -0.6743 0.120 Uiso 1 1 calc R . .
H11B H -0.5015 0.0801 -0.7225 0.120 Uiso 1 1 calc R . .
C12 C -0.5963(2) -0.2213(7) -0.7973(4) 0.0810(13) Uani 1 1 d . . .
H12A H -0.6255 -0.1466 -0.7829 0.097 Uiso 1 1 calc R . .
H12B H -0.5857 -0.3106 -0.7467 0.097 Uiso 1 1 calc R . .
C13 C -0.61976(16) -0.3068(8) -0.8960(3) 0.0749(11) Uani 1 1 d . . .
H13A H -0.6295 -0.2154 -0.9456 0.090 Uiso 1 1 calc R . .
H13B H -0.6552 -0.3673 -0.8964 0.090 Uiso 1 1 calc R . .
C14 C -0.57173(16) -0.6511(6) -0.8488(3) 0.0554(8) Uani 1 1 d . . .
H14A H -0.5437 -0.7373 -0.8569 0.066 Uiso 1 1 calc R . .
H14B H -0.5600 -0.6110 -0.7812 0.066 Uiso 1 1 calc R . .
C15 C -0.63049(16) -0.7376(5) -0.8693(3) 0.0579(9) Uani 1 1 d . . .
C16 C -0.65435(16) -0.8225(8) -0.9587(3) 0.0663(9) Uani 1 1 d . . .
H16 H -0.6337 -0.8213 -1.0085 0.080 Uiso 1 1 calc R . .
C17 C -0.7076(2) -0.9096(8) -0.9779(5) 0.0842(14) Uani 1 1 d . . .
H17 H -0.7231 -0.9721 -1.0392 0.101 Uiso 1 1 calc R . .
C18 C -0.7379(2) -0.9041(9) -0.9068(5) 0.0944(18) Uani 1 1 d . . .
H18 H -0.7754 -0.9602 -0.9197 0.113 Uiso 1 1 calc R . .
C19 C -0.7151(2) -0.8202(12) -0.8189(5) 0.0970(15) Uani 1 1 d . . .
H19 H -0.7364 -0.8186 -0.7700 0.116 Uiso 1 1 calc R . .
C20 C -0.6617(2) -0.7376(7) -0.7990(4) 0.0775(12) Uani 1 1 d . . .
H20 H -0.6460 -0.6797 -0.7363 0.093 Uiso 1 1 calc R . .
O3 O -0.45762(17) -0.0388(7) -0.9484(3) 0.0965(12) Uani 1 1 d . . .
O4 O -0.5000 0.2060(8) -1.0000 0.126(2) Uani 1 2 d S . .
N N -0.5000 0.0421(6) -1.0000 0.0638(12) Uani 1 2 d S . .
P P -0.5000 -0.6220(2) -0.5000 0.0738(5) Uani 1 2 d S . .
F1 F -0.5137(2) -0.6217(5) -0.3951(2) 0.1080(12) Uani 1 1 d . . .
F2 F -0.5469(2) -0.7727(7) -0.5362(3) 0.159(2) Uani 1 1 d . . .
F3 F -0.5470(2) -0.4732(6) -0.5360(3) 0.1237(15) 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
O3 Ag S2 119.83(9) . . yes
O3 Ag S1 103.75(10) . . yes
S2 Ag S1 129.92(4) . . yes
C8 S1 C7 102.5(2) . . ?
C8 S1 Ag 104.08(16) . . ?
C7 S1 Ag 103.39(14) . . ?
C13 S2 C14 102.8(2) . . ?
C13 S2 Ag 102.23(17) . . ?
C14 S2 Ag 107.88(12) . . ?
C9 O1 C10 110.6(4) . . ?
C12 O2 C11 115.8(5) . . ?
C6 C1 C2 120.5(6) . . ?
C3 C2 C1 121.7(7) . . ?
C2 C3 C4 119.4(7) . . ?
C3 C4 C5 119.9(7) . . ?
C6 C5 C4 120.5(6) . . ?
C1 C6 C5 118.0(5) . . ?
C1 C6 C7 121.9(5) . . ?
C5 C6 C7 120.0(5) . . ?
C6 C7 S1 112.4(3) . . ?
C9 C8 S1 115.0(3) . . ?
O1 C9 C8 108.2(4) . . ?
O1 C10 C11 107.8(5) . . ?
O2 C11 C10 112.7(5) . . ?
O2 C12 C13 109.2(4) . . ?
C12 C13 S2 115.4(3) . . ?
C15 C14 S2 112.4(3) . . ?
C16 C15 C20 118.4(4) . . ?
C16 C15 C14 120.3(4) . . ?
C20 C15 C14 121.3(4) . . ?
C15 C16 C17 121.4(4) . . ?
C18 C17 C16 118.5(5) . . ?
C19 C18 C17 120.6(5) . . ?
C18 C19 C20 120.8(5) . . ?
C19 C20 C15 120.3(5) . . ?
N O3 Ag 118.1(3) . . ?
O3 N O3 120.6(6) 2_453 . ?
O3 N O4 119.7(3) 2_453 . ?
O3 N O4 119.7(3) . . ?
F3 P F3 88.7(4) 2_454 . ?
F3 P F2 91.7(3) 2_454 2_454 ?
F3 P F2 179.5(3) . 2_454 ?
F3 P F2 179.5(3) 2_454 . ?
F3 P F2 91.7(3) . . ?
F2 P F2 87.8(5) 2_454 . ?
F3 P F1 90.7(2) 2_454 . ?
F3 P F1 89.2(2) . . ?
F2 P F1 90.7(2) 2_454 . ?
F2 P F1 89.4(2) . . ?
F3 P F1 89.2(2) 2_454 2_454 ?
F3 P F1 90.7(2) . 2_454 ?
F2 P F1 89.4(2) 2_454 2_454 ?
F2 P F1 90.7(2) . 2_454 ?
F1 P F1 179.9(4) . 2_454 ?
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
Ag O3 2.409(4) . yes
Ag S2 2.4952(10) . yes
Ag S1 2.5117(10) . yes
S1 C8 1.803(4) . ?
S1 C7 1.832(5) . ?
S2 C13 1.805(5) . ?
S2 C14 1.826(4) . ?
O1 C9 1.390(6) . ?
O1 C10 1.437(7) . ?
O2 C12 1.418(6) . ?
O2 C11 1.437(6) . ?
C1 C6 1.375(8) . ?
C1 C2 1.386(9) . ?
C2 C3 1.358(11) . ?
C3 C4 1.364(12) . ?
C4 C5 1.407(10) . ?
C5 C6 1.395(7) . ?
C6 C7 1.506(6) . ?
C8 C9 1.485(6) . ?
C10 C11 1.444(9) . ?
C12 C13 1.489(8) . ?
C14 C15 1.500(5) . ?
C15 C16 1.381(7) . ?
C15 C20 1.390(6) . ?
C16 C17 1.389(7) . ?
C17 C18 1.384(8) . ?
C18 C19 1.358(10) . ?
C19 C20 1.374(8) . ?
O3 N 1.230(5) . ?
O4 N 1.235(8) . ?
N O3 1.230(5) 2_453 ?
P F3 1.567(4) 2_454 ?
P F3 1.567(4) . ?
P F2 1.575(4) 2_454 ?
P F2 1.575(4) . ?
P F1 1.592(3) . ?
P F1 1.592(3) 2_454 ?
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
O1 C10 C11 O2 61.8(8) . . . . yes
O1 C9 C8 S1 -62.6(5) . . . . yes
O2 C12 C13 S2 63.2(5) . . . . yes
N O3 Ag S1 170.1(3) . . . . yes
N O3 Ag S2 15.7(4) . . . . yes
