#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:44:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179987 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/81/7028121.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_7028121
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_moiety
'C16 H32 Ag2 S8 2+, 2(C1 F3 O3 S1 -), 2(C2 H3 N1)'
_chemical_formula_sum            'C22 H38 Ag2 F6 N2 O6 S10'
_chemical_formula_weight         1076.88
_chemical_name_systematic
; 
 ? 
;
_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   'introduced at calculated positions'
_atom_sites_solution_primary     'direct methods (Ag)'
_atom_sites_solution_secondary   'difference Fourier synthesis'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.752(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.285(2)
_cell_length_b                   6.3340(10)
_cell_length_c                   22.547(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      13
_cell_volume                     1890.7(5)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device
;
Stoe Stadi-4 four-circle diffractometer with Oxford Cryosystems
open-flow cryostat
;
_diffrn_measurement_method       'omega-theta 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3344
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0252P)²+0.399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_obs         0.0653
_reflns_number_observed          2255
_reflns_number_total             3344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            G803358sup1.cif
_cod_data_source_block           24s8ag
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.399P] 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^)+(0.0252P)^2^+0.399P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c (No. 14)'
_cod_database_code               7028121
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.11901(3) 0.49550(9) 0.09537(2) 0.02154(12) Uani 1 d .
S1 S -0.02521(10) 0.5360(2) 0.16174(6) 0.0161(3) Uani 1 d .
C2 C -0.0188(4) 0.2743(9) 0.1940(2) 0.0166(13) Uani 1 d .
H2A H 0.0418(4) 0.2664(9) 0.2226(2) 0.020 Uiso 1 calc R
H2B H -0.0786(4) 0.2535(9) 0.2167(2) 0.020 Uiso 1 calc R
C3 C -0.0144(4) 0.0955(9) 0.1501(2) 0.0155(12) Uani 1 d .
H3A H -0.0748(4) 0.1044(9) 0.1214(2) 0.019 Uiso 1 calc R
H3B H -0.0186(4) -0.0392(9) 0.1720(2) 0.019 Uiso 1 calc R
S4 S 0.09622(10) 0.0867(2) 0.10873(6) 0.0163(3) Uani 1 d .
C5 C 0.1893(4) -0.0027(11) 0.1674(2) 0.0191(11) Uani 1 d .
H5A H 0.2018(4) 0.1111(11) 0.1972(2) 0.023 Uiso 1 calc R
H5B H 0.1624(4) -0.1264(11) 0.1877(2) 0.023 Uiso 1 calc R
C6 C 0.2879(4) -0.0623(9) 0.1425(2) 0.0216(14) Uani 1 d .
H6A H 0.3421(4) -0.0573(9) 0.1753(2) 0.026 Uiso 1 calc R
H6B H 0.3036(4) 0.0460(9) 0.1130(2) 0.026 Uiso 1 calc R
S7 S 0.29116(11) -0.3222(2) 0.10689(6) 0.0183(3) Uani 1 d .
C8 C 0.3060(4) -0.2603(10) 0.0297(2) 0.0205(13) Uani 1 d .
H8A H 0.3589(4) -0.1505(10) 0.0287(2) 0.025 Uiso 1 calc R
H8B H 0.3316(4) -0.3882(10) 0.0107(2) 0.025 Uiso 1 calc R
C9 C 0.2133(4) -0.1838(9) -0.0084(2) 0.0204(13) Uani 1 d .
H9A H 0.2328(4) -0.1579(9) -0.0492(2) 0.024 Uiso 1 calc R
H9B H 0.1918(4) -0.0471(9) 0.0077(2) 0.024 Uiso 1 calc R
S10 S 0.10601(10) -0.3614(2) -0.01300(6) 0.0171(3) Uani 1 d .
C11 C 0.1497(4) -0.5812(9) -0.0558(2) 0.0199(13) Uani 1 d .
H11A H 0.2193(4) -0.6175(9) -0.0399(2) 0.024 Uiso 1 calc R
H11B H 0.1065(4) -0.7051(9) -0.0495(2) 0.024 Uiso 1 calc R
C12 C 0.1501(4) -0.5442(9) -0.1221(2) 0.0189(13) Uani 1 d .
H12A H 0.1896(4) -0.6579(9) -0.1394(2) 0.023 Uiso 1 calc R
H12B H 0.1848(4) -0.4089(9) -0.1286(2) 0.023 Uiso 1 calc R
C1A C 0.3891(5) 0.3921(11) 0.2793(3) 0.032(2) Uani 1 d .
F1 F 0.4131(3) 0.4076(9) 0.2241(2) 0.077(2) Uani 1 d .
F2 F 0.4662(3) 0.4515(7) 0.3153(2) 0.0611(14) Uani 1 d .
F3 F 0.3741(4) 0.1891(7) 0.2884(2) 0.0636(13) Uani 1 d .
S1A S 0.27603(10) 0.5425(2) 0.29077(6) 0.0219(4) Uani 1 d .
O1 O 0.2003(3) 0.4474(8) 0.2507(2) 0.0472(15) Uani 1 d .
O2 O 0.3024(4) 0.7537(7) 0.2761(2) 0.0445(13) Uani 1 d .
O3 O 0.2638(3) 0.5117(8) 0.3526(2) 0.0364(10) Uani 1 d .
N1S N 0.4145(5) 0.2390(10) 0.0243(3) 0.054(2) Uani 1 d .
C2S C 0.4750(5) 0.3066(12) 0.0583(3) 0.037(2) Uani 1 d .
C1S C 0.5497(5) 0.3994(14) 0.1008(3) 0.048(2) Uani 1 d .
H1S1 H 0.6081(16) 0.3049(36) 0.1067(16) 0.072 Uiso 1 calc R
H1S2 H 0.5203(12) 0.4202(72) 0.1388(7) 0.072 Uiso 1 calc R
H1S3 H 0.5713(27) 0.5358(36) 0.0858(10) 0.072 Uiso 1 calc R
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'
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'
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'
N N 0.0061 0.0033 '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
S1 Ag1 S4 86.12(4) . . y
S1 Ag1 S7 127.36(5) . 1_565 y
S1 Ag1 S10 121.61(5) . 1_565 y
S4 Ag1 S7 122.97(5) 1_565 . y
S4 Ag1 S10 116.89(5) 1_565 . y
S7 Ag1 S10 85.83(5) 1_565 1_565 y
C2 S1 C12 103.6(3) . 3 n
C2 S1 Ag1 97.5(2) . . n
C12 S1 Ag1 114.5(2) 3 . n
C3 C2 S1 115.3(4) . . n
C2 C3 S4 116.1(4) . . n
C3 S4 C5 99.6(2) . . n
C3 S4 Ag1 97.8(2) . . n
C5 S4 Ag1 108.1(2) . . n
C6 C5 S4 111.3(3) . . n
C5 C6 S7 116.0(4) . . n
C8 S7 C6 103.6(3) . . n
C8 S7 Ag1 99.7(2) . 1_545 n
C6 S7 Ag1 113.4(2) . 1_545 n
C9 C8 S7 117.7(4) . . n
C8 C9 S10 115.5(4) . . n
C9 S10 C11 102.8(3) . . n
C9 S10 Ag1 99.9(2) . 1_545 n
C11 S10 Ag1 103.5(2) . 1_545 n
C12 C11 S10 115.7(4) . . n
C11 C12 S1 114.4(4) . 3 n
F2 C1A F1 109.1(6) . . n
F2 C1A F3 107.7(6) . . n
F1 C1A F3 105.8(6) . . n
F2 C1A S1A 112.1(5) . . n
F1 C1A S1A 111.3(5) . . n
F3 C1A S1A 110.6(5) . . n
O2 S1A O1 115.0(3) . . n
O2 S1A O3 113.8(3) . . n
O1 S1A O3 115.3(3) . . n
O2 S1A C1A 103.7(3) . . n
O1 S1A C1A 103.7(3) . . n
O3 S1A C1A 103.2(3) . . n
N1S C2S C1S 177.9(8) . . n
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 S1 2.5400(14) . y
Ag1 S7 2.556(2) 1_565 y
Ag1 S10 2.5984(14) 1_565 y
Ag1 S4 2.627(2) . y
S1 C2 1.810(5) . n
S1 C12 1.818(5) 3 n
C2 C3 1.507(7) . n
C3 S4 1.806(5) . n
S4 C5 1.824(5) . n
C5 C6 1.514(7) . n
C6 S7 1.834(6) . n
S7 C8 1.811(5) . n
S7 Ag1 2.556(2) 1_545 n
C8 C9 1.521(7) . n
C9 S10 1.811(6) . n
S10 C11 1.817(5) . n
S10 Ag1 2.5984(14) 1_545 n
C11 C12 1.513(7) . n
C12 S1 1.818(5) 3 n
C1A F2 1.309(7) . n
C1A F1 1.316(7) . n
C1A F3 1.320(8) . n
C1A S1A 1.815(7) . n
S1A O2 1.428(5) . n
S1A O1 1.429(4) . n
S1A O3 1.431(4) . n
N1S C2S 1.147(9) . n
C2S C1S 1.447(10) . n
