#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/81/7028122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7028122
loop_
_publ_author_name
'Blake, Alexander J.'
'Li, Wan-Sheung'
'Lippolis, Vito'
'Taylor, Anne'
'Schröder, Martin'
_publ_section_title
;
 Mercury(II), silver(I) and gold(I) thioether crown chemistry: synthesis,
 electrochemistry and structures of [(HgBr2)2([24]aneS8)],
 [{Ag2([24]aneS8)(CF3SO3)2(MeCN)2}∞ ], [Ag2([28]aneS8)][NO3]2 and
 [Au2([28]aneS8)][PF6]2
 ([24]aneS8 = 1,4,7,10,13,16,19,22-octathiacyclotetracosane;
 [28]aneS8 = 1,4,8,11,15,18,22,25-octathiacyclooctacosane)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2931
_journal_paper_doi               10.1039/a803358g
_journal_year                    1998
_chemical_formula_sum            'C20 H40 Ag2 N2 O6 S8'
_chemical_formula_weight         876.76
_chemical_name_systematic
; 
 ? 
;
_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   'placed at calculated positions'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difference-Fourier
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.830(15)
_cell_angle_beta                 94.432(16)
_cell_angle_gamma                116.946(15)
_cell_formula_units_Z            1
_cell_length_a                   8.9759(14)
_cell_length_b                   9.5836(16)
_cell_length_c                   11.2004(16)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.35
_cell_measurement_theta_min      12.8
_cell_volume                     776.7(3)
_computing_cell_refinement       'Stadi4 (Stoe & Cie, 1997a)'
_computing_data_collection       'Stadi4 (Stoe & Cie, 1997a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       'ω-θ, profile learning'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2765
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        'variation +/-4.5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    'riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0112P)²+3.6317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2493
_reflns_number_total             2734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            G803358sup1.cif
_cod_data_source_block           s8ag2n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+3.6317P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+3.6317P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        776.7(2)
_cod_database_code               7028122
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_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.15761(5) 0.29540(4) 0.79672(3) 0.03189(11) Uani 1 d .
S1 S 0.31860(12) 0.36655(12) 1.02370(9) 0.0224(2) Uani 1 d .
C2 C 0.4091(5) 0.2271(5) 0.9788(4) 0.0260(8) Uani 1 d .
H2A H 0.5120 0.2828 0.9483 0.031 Uiso 1 calc R
H2B H 0.4501 0.2183 1.0591 0.031 Uiso 1 calc R
C3 C 0.2865(5) 0.0451(5) 0.8723(4) 0.0259(9) Uani 1 d .
H3A H 0.1872 -0.0128 0.9052 0.031 Uiso 1 calc R
H3B H 0.3487 -0.0193 0.8596 0.031 Uiso 1 calc R
S4 S 0.20076(13) 0.02798(13) 0.71231(10) 0.0267(2) Uani 1 d .
C5 C 0.4023(5) 0.1170(6) 0.6653(4) 0.0301(9) Uani 1 d .
H5A H 0.4817 0.2380 0.7302 0.036 Uiso 1 calc R
H5B H 0.4598 0.0505 0.6678 0.036 Uiso 1 calc R
C6 C 0.3711(7) 0.1117(6) 0.5287(4) 0.0355(10) Uani 1 d .
H6A H 0.3035 -0.0106 0.4637 0.043 Uiso 1 calc R
H6B H 0.4850 0.1650 0.5101 0.043 Uiso 1 calc R
C7 C 0.2756(6) 0.2019(6) 0.5064(4) 0.0330(10) Uani 1 d .
H7A H 0.1526 0.1350 0.5051 0.040 Uiso 1 calc R
H7B H 0.2780 0.2075 0.4198 0.040 Uiso 1 calc R
S8 S 0.37758(13) 0.41975(14) 0.63715(10) 0.0283(2) Uani 1 d .
C9 C 0.2550(6) 0.5002(6) 0.5743(5) 0.0351(10) Uani 1 d .
H9A H 0.3334 0.5916 0.5493 0.042 Uiso 1 calc R
H9B H 0.1618 0.4050 0.4937 0.042 Uiso 1 calc R
C10 C 0.1743(5) 0.5725(5) 0.6733(4) 0.0282(9) Uani 1 d .
H10A H 0.1300 0.6345 0.6409 0.034 Uiso 1 calc R
H10B H 0.2646 0.6566 0.7582 0.034 Uiso 1 calc R
S11 S -0.00272(13) 0.40411(13) 0.70011(10) 0.0256(2) Uani 1 d .
C12 C -0.0500(5) 0.5328(5) 0.8355(4) 0.0259(8) Uani 1 d .
H12A H -0.1297 0.4578 0.8724 0.031 Uiso 1 calc R
H12B H 0.0590 0.6219 0.9064 0.031 Uiso 1 calc R
C13 C -0.1329(5) 0.6192(5) 0.7892(4) 0.0255(8) Uani 1 d .
H13A H -0.2473 0.5290 0.7248 0.031 Uiso 1 calc R
H13B H -0.0589 0.6828 0.7430 0.031 Uiso 1 calc R
C14 C -0.1587(6) 0.7443(5) 0.9007(4) 0.0283(9) Uani 1 d .
H14A H -0.1973 0.8078 0.8654 0.034 Uiso 1 calc R
H14B H -0.0462 0.8296 0.9689 0.034 Uiso 1 calc R
N1 N -0.2856(5) 0.0385(4) 0.8235(3) 0.0289(8) Uani 1 d .
O2 O -0.2834(5) 0.1726(4) 0.8883(3) 0.0656(12) Uani 1 d .
O2 O -0.1454(5) 0.0433(5) 0.8101(4) 0.0445(8) Uani 1 d .
O3 O -0.4252(4) -0.1027(4) 0.7708(3) 0.0351(7) Uani 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'
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
S11 Ag1 S1 136.98(4) . . y
S11 Ag1 S4 136.26(4) . . y
S1 Ag1 S4 86.33(4) . . y
S11 Ag1 S8 80.30(3) . . y
S1 Ag1 S8 114.85(4) . . y
S4 Ag1 S8 86.16(3) . . y
C2 S1 C14 99.69(19) . 2_567 ?
C2 S1 Ag1 99.72(14) . . ?
C14 S1 Ag1 107.72(15) 2_567 . ?
C3 C2 S1 115.9(3) . . ?
C2 C3 S4 116.4(3) . . ?
C3 S4 C5 99.56(19) . . ?
C3 S4 Ag1 97.94(13) . . ?
C5 S4 Ag1 101.14(14) . . ?
C6 C5 S4 112.1(3) . . ?
C5 C6 C7 115.8(4) . . ?
C6 C7 S8 110.4(3) . . ?
C9 S8 C7 100.1(2) . . ?
C9 S8 Ag1 96.72(15) . . ?
C7 S8 Ag1 91.17(15) . . ?
C10 C9 S8 113.1(3) . . ?
C9 C10 S11 111.9(3) . . ?
C10 S11 C12 100.80(19) . . ?
C10 S11 Ag1 100.44(14) . . ?
C12 S11 Ag1 106.80(13) . . ?
C13 C12 S11 111.0(3) . . ?
C12 C13 C14 113.7(3) . . ?
C13 C14 S1 112.0(3) . 2_567 ?
O1 N1 O3 120.9(4) . . ?
O1 N1 O2 119.9(4) . . ?
O3 N1 O2 119.2(4) . . ?
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 S11 2.4921(11) . y
Ag1 S1 2.5257(12) . y
Ag1 S4 2.6314(11) . y
Ag1 S8 2.8932(12) . y
S1 C2 1.814(4) . y
S1 C14 1.823(4) 2_567 y
C2 C3 1.523(6) . ?
C3 S4 1.817(4) . y
S4 C5 1.825(4) . y
C5 C6 1.514(6) . ?
C6 C7 1.527(6) . ?
C7 S8 1.824(4) . y
S8 C9 1.822(4) . y
C9 C10 1.513(6) . ?
C10 S11 1.816(4) . y
S11 C12 1.818(4) . y
C12 C13 1.516(5) . ?
C13 C14 1.526(5) . ?
C14 S1 1.823(4) 2_567 ?
N1 O1 1.233(5) . ?
N1 O3 1.248(4) . ?
N1 O2 1.261(5) . ?
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
S11 Ag1 S1 C2 -172.75(14) . .
S4 Ag1 S1 C2 14.25(14) . .
S8 Ag1 S1 C2 -69.79(14) . .
S11 Ag1 S1 C14 83.71(15) . 2_567
S4 Ag1 S1 C14 -89.28(14) . 2_567
S8 Ag1 S1 C14 -173.33(14) . 2_567
C14 S1 C2 C3 66.7(3) 2_567 .
Ag1 S1 C2 C3 -43.3(3) . .
S1 C2 C3 S4 60.5(4) . .
C2 C3 S4 C5 64.8(3) . .
C2 C3 S4 Ag1 -38.0(3) . .
S11 Ag1 S4 C3 -164.52(14) . .
S1 Ag1 S4 C3 8.56(14) . .
S8 Ag1 S4 C3 123.80(14) . .
S11 Ag1 S4 C5 94.04(15) . .
S1 Ag1 S4 C5 -92.88(15) . .
S8 Ag1 S4 C5 22.36(14) . .
C3 S4 C5 C6 177.2(3) . .
Ag1 S4 C5 C6 -82.7(3) . .
S4 C5 C6 C7 56.2(5) . .
C5 C6 C7 S8 50.3(5) . .
C6 C7 S8 C9 173.7(3) . .
C6 C7 S8 Ag1 -89.3(3) . .
S11 Ag1 S8 C9 1.25(16) . .
S1 Ag1 S8 C9 -136.34(16) . .
S4 Ag1 S8 C9 139.50(16) . .
S11 Ag1 S8 C7 -99.05(14) . .
S1 Ag1 S8 C7 123.36(14) . .
S4 Ag1 S8 C7 39.20(14) . .
C7 S8 C9 C10 126.5(3) . .
Ag1 S8 C9 C10 34.1(3) . .
S8 C9 C10 S11 -70.0(4) . .
C9 C10 S11 C12 173.0(3) . .
C9 C10 S11 Ag1 63.5(3) . .
S1 Ag1 S11 C10 88.30(15) . .
S4 Ag1 S11 C10 -101.84(15) . .
S8 Ag1 S11 C10 -27.92(14) . .
S1 Ag1 S11 C12 -16.45(16) . .
S4 Ag1 S11 C12 153.41(15) . .
S8 Ag1 S11 C12 -132.67(15) . .
C10 S11 C12 C13 70.2(3) . .
Ag1 S11 C12 C13 174.6(2) . .
S11 C12 C13 C14 -173.9(3) . .
C12 C13 C14 S1 -66.9(4) . 2_567
