#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338954.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_4338954
loop_
_publ_author_name
'Fielden, John'
'Long, De-liang'
'Slawin, Alexandra M. Z.'
'Kögerler, Paul'
'Cronin, Leroy'
_publ_section_title
;
 Ligand and counterion control of Ag(I) architectures: assembly of a {Ag8}
 ring cluster mediated by hydrophobic and Ag...Ag interactions.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9090
_journal_page_last               9097
_journal_paper_doi               10.1021/ic700872b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'(C14 H32 Ag2 N4 O2 2+), 2(C F3 O3 S -), (C H4 O)'
_chemical_formula_sum            'C17 H36 Ag2 F6 N4 O9 S2'
_chemical_formula_weight         834.36
_chemical_name_common            'Compound JS134'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.404(2)
_cell_angle_beta                 113.443(2)
_cell_angle_gamma                94.570(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6679(4)
_cell_length_b                   12.3778(6)
_cell_length_c                   12.6385(3)
_cell_measurement_reflns_used    15427
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.62
_cell_volume                     1477.43(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ω
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20134
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0374
_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)+(0.0256P)²+2.4776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                4436
_reflns_number_total             5799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700872b-file002.cif
_cod_data_source_block           JS134
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338954
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
Ag1 Ag 0.13251(3) 0.84780(3) 0.46465(3) 0.03131(10) Uani 1 1 d .
C11 C 0.0873(4) 1.0013(3) 0.2925(3) 0.0250(9) Uani 1 1 d .
H11 H 0.1780 1.0523 0.3448 0.030 Uiso 1 1 calc R
C12 C -0.0197(4) 1.0372(3) 0.3375(4) 0.0294(9) Uani 1 1 d .
H12A H 0.0115 1.0327 0.4213 0.035 Uiso 1 1 calc R
H12B H -0.1091 0.9852 0.2894 0.035 Uiso 1 1 calc R
C13 C -0.0413(4) 1.1565(3) 0.3302(3) 0.0256(9) Uani 1 1 d .
H13 H 0.0486 1.2081 0.3837 0.031 Uiso 1 1 calc R
C14 C -0.0801(4) 1.1689(4) 0.2035(3) 0.0309(10) Uani 1 1 d .
H14A H -0.1731 1.1238 0.1504 0.037 Uiso 1 1 calc R
H14B H -0.0855 1.2483 0.2029 0.037 Uiso 1 1 calc R
C15 C 0.0229(4) 1.1320(3) 0.1554(4) 0.0297(9) Uani 1 1 d .
H15 H -0.0133 1.1336 0.0696 0.036 Uiso 1 1 calc R
C16 C 0.0457(4) 1.0127(3) 0.1657(3) 0.0283(9) Uani 1 1 d .
H16A H -0.0409 0.9591 0.1118 0.034 Uiso 1 1 calc R
H16B H 0.1192 0.9934 0.1400 0.034 Uiso 1 1 calc R
C17 C 0.2397(5) 1.2086(4) 0.1635(4) 0.0397(11) Uani 1 1 d .
H17A H 0.3245 1.2638 0.2135 0.060 Uiso 1 1 calc R
H17B H 0.1930 1.2269 0.0868 0.060 Uiso 1 1 calc R
H17C H 0.2637 1.1338 0.1503 0.060 Uiso 1 1 calc R
O1 O 0.1496(3) 1.2104(2) 0.2217(2) 0.0344(7) Uani 1 1 d .
N1 N 0.1063(3) 0.8852(3) 0.3009(3) 0.0262(7) Uani 1 1 d .
H1A H 0.1827 0.8711 0.2873 0.031 Uiso 1 1 calc R
H1B H 0.0304 0.8366 0.2408 0.031 Uiso 1 1 calc R
N2 N -0.1462(4) 1.1884(3) 0.3736(3) 0.0297(8) Uani 1 1 d .
H2A H -0.156(4) 1.256(4) 0.372(4) 0.036 Uiso 1 1 d .
H2B H -0.229(5) 1.152(4) 0.322(4) 0.036 Uiso 1 1 d .
Ag2 Ag 0.29580(3) 0.34952(3) 0.45639(3) 0.02820(9) Uani 1 1 d .
C21 C 0.2192(4) 0.5627(3) 0.3604(3) 0.0258(9) Uani 1 1 d .
H21 H 0.1527 0.6165 0.3456 0.031 Uiso 1 1 calc R
C22 C 0.3616(4) 0.6258(3) 0.4517(3) 0.0255(9) Uani 1 1 d .
H22A H 0.3548 0.6639 0.5253 0.031 Uiso 1 1 calc R
H22B H 0.4258 0.5719 0.4720 0.031 Uiso 1 1 calc R
C23 C 0.4199(4) 0.7120(3) 0.4050(3) 0.0253(9) Uani 1 1 d .
H23 H 0.3603 0.7709 0.3932 0.030 Uiso 1 1 calc R
C27 C 0.1216(8) 0.6693(7) 0.0544(5) 0.113(3) Uani 1 1 d .
H27A H 0.0616 0.7259 0.0466 0.169 Uiso 1 1 calc R
H27B H 0.0648 0.5951 0.0104 0.169 Uiso 1 1 calc R
H27C H 0.1884 0.6856 0.0218 0.169 Uiso 1 1 calc R
C24 C 0.4227(4) 0.6585(3) 0.2873(3) 0.0303(10) Uani 1 1 d .
H24A H 0.4908 0.6071 0.3008 0.036 Uiso 1 1 calc R
H24B H 0.4536 0.7176 0.2560 0.036 Uiso 1 1 calc R
C25 C 0.2811(5) 0.5935(4) 0.1950(4) 0.0363(11) Uani 1 1 d .
H25 H 0.2901 0.5538 0.1220 0.044 Uiso 1 1 calc R
C26 C 0.2240(4) 0.5083(4) 0.2438(3) 0.0324(10) Uani 1 1 d .
H26A H 0.1293 0.4712 0.1846 0.039 Uiso 1 1 calc R
H26B H 0.2832 0.4501 0.2565 0.039 Uiso 1 1 calc R
O2 O 0.1871(4) 0.6709(3) 0.1647(3) 0.0570(10) Uani 1 1 d .
N3 N 0.1695(3) 0.4745(3) 0.4071(3) 0.0303(8) Uani 1 1 d .
H3A H 0.0833 0.4380 0.3502 0.036 Uiso 1 1 calc R
H3B H 0.1579 0.5099 0.4730 0.036 Uiso 1 1 calc R
N4 N 0.5635(4) 0.7652(3) 0.4930(3) 0.0291(8) Uani 1 1 d .
H4D H 0.596(4) 0.816(4) 0.458(4) 0.035 Uiso 1 1 d .
H4E H 0.565(4) 0.803(4) 0.555(4) 0.035 Uiso 1 1 d .
S1 S 0.47801(11) 0.00392(9) 0.68662(9) 0.0289(2) Uani 1 1 d .
O11 O 0.3609(3) 0.0555(2) 0.6286(3) 0.0370(7) Uani 1 1 d .
O12 O 0.6053(3) 0.0463(3) 0.6834(3) 0.0432(8) Uani 1 1 d .
O13 O 0.4460(3) -0.1165(2) 0.6616(3) 0.0367(7) Uani 1 1 d .
C1 C 0.5118(5) 0.0484(4) 0.8434(4) 0.0393(11) Uani 1 1 d .
F11 F 0.5329(3) 0.1588(2) 0.8819(2) 0.0580(8) Uani 1 1 d .
F12 F 0.6238(3) 0.0131(3) 0.9122(2) 0.0650(9) Uani 1 1 d .
F13 F 0.4056(3) 0.0061(2) 0.8616(2) 0.0539(8) Uani 1 1 d .
S2 S 0.19915(11) 0.50135(9) 0.71476(9) 0.0312(2) Uani 1 1 d .
O21 O 0.2275(3) 0.3986(3) 0.6600(3) 0.0418(8) Uani 1 1 d .
O22 O 0.1406(3) 0.5716(2) 0.6351(3) 0.0364(7) Uani 1 1 d .
O23 O 0.1317(3) 0.4910(3) 0.7919(3) 0.0437(8) Uani 1 1 d .
C2 C 0.3695(5) 0.5832(4) 0.8139(4) 0.0452(12) Uani 1 1 d .
F21 F 0.4433(3) 0.6026(3) 0.7537(3) 0.0612(8) Uani 1 1 d .
F22 F 0.3606(3) 0.6823(3) 0.8715(3) 0.0714(10) Uani 1 1 d .
F23 F 0.4416(3) 0.5303(3) 0.8937(3) 0.0773(11) Uani 1 1 d .
O3 O 0.1406(4) 0.2844(3) 0.8730(3) 0.0529(9) Uani 1 1 d .
H3 H 0.1273 0.3423 0.8479 0.079 Uiso 1 1 calc R
C4 C 0.2686(5) 0.2574(5) 0.8788(5) 0.0623(16) Uani 1 1 d .
H4A H 0.3427 0.3218 0.9283 0.094 Uiso 1 1 calc R
H4B H 0.2646 0.2384 0.7983 0.094 Uiso 1 1 calc R
H4C H 0.2876 0.1932 0.9138 0.094 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Ag1 N2 176.56(13) . 2_576
N1 C11 C16 111.5(3) . .
N1 C11 C12 110.5(3) . .
C16 C11 C12 110.6(3) . .
C11 C12 C13 111.7(3) . .
N2 C13 C12 110.3(3) . .
N2 C13 C14 111.9(3) . .
C12 C13 C14 110.8(3) . .
C15 C14 C13 112.8(3) . .
O1 C15 C14 107.5(3) . .
O1 C15 C16 111.0(3) . .
C14 C15 C16 111.1(3) . .
C11 C16 C15 111.9(3) . .
C17 O1 C15 113.4(3) . .
C11 N1 Ag1 116.3(2) . .
C13 N2 Ag1 118.6(3) . 2_576
N4 Ag2 N3 175.10(13) 2_666 .
N3 C21 C26 109.3(3) . .
N3 C21 C22 109.7(3) . .
C26 C21 C22 110.8(3) . .
C23 C22 C21 111.6(3) . .
N4 C23 C24 108.9(3) . .
N4 C23 C22 109.8(3) . .
C24 C23 C22 111.1(3) . .
C23 C24 C25 112.3(3) . .
O2 C25 C26 109.2(4) . .
O2 C25 C24 108.8(4) . .
C26 C25 C24 110.9(3) . .
C21 C26 C25 111.7(3) . .
C27 O2 C25 118.1(4) . .
C21 N3 Ag2 118.3(2) . .
C23 N4 Ag2 114.9(3) . 2_666
O12 S1 O13 114.85(19) . .
O12 S1 O11 115.43(19) . .
O13 S1 O11 114.26(18) . .
O12 S1 C1 104.2(2) . .
O13 S1 C1 102.7(2) . .
O11 S1 C1 103.1(2) . .
F11 C1 F13 107.8(4) . .
F11 C1 F12 107.4(4) . .
F13 C1 F12 107.1(4) . .
F11 C1 S1 112.2(3) . .
F13 C1 S1 110.9(3) . .
F12 C1 S1 111.3(3) . .
O21 S2 O23 115.3(2) . .
O21 S2 O22 114.64(18) . .
O23 S2 O22 113.72(19) . .
O21 S2 C2 104.3(2) . .
O23 S2 C2 104.4(2) . .
O22 S2 C2 102.4(2) . .
F23 C2 F22 108.4(4) . .
F23 C2 F21 107.1(4) . .
F22 C2 F21 106.9(4) . .
F23 C2 S2 111.4(3) . .
F22 C2 S2 111.5(3) . .
F21 C2 S2 111.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.124(3) .
Ag1 N2 2.129(3) 2_576
C11 N1 1.486(5) .
C11 C16 1.522(5) .
C11 C12 1.524(5) .
C12 C13 1.528(5) .
C13 N2 1.477(5) .
C13 C14 1.529(5) .
C14 C15 1.512(6) .
C15 O1 1.429(5) .
C15 C16 1.538(6) .
C17 O1 1.423(5) .
N2 Ag1 2.129(3) 2_576
Ag2 N4 2.148(4) 2_666
Ag2 N3 2.154(3) .
C21 N3 1.494(5) .
C21 C26 1.517(6) .
C21 C22 1.520(5) .
C22 C23 1.519(5) .
C23 N4 1.487(5) .
C23 C24 1.517(5) .
C27 O2 1.282(6) .
C24 C25 1.524(6) .
C25 O2 1.437(5) .
C25 C26 1.522(6) .
N4 Ag2 2.148(4) 2_666
S1 O12 1.435(3) .
S1 O13 1.444(3) .
S1 O11 1.446(3) .
S1 C1 1.824(5) .
C1 F11 1.326(5) .
C1 F13 1.331(5) .
C1 F12 1.334(5) .
S2 O21 1.438(3) .
S2 O23 1.441(3) .
S2 O22 1.447(3) .
S2 C2 1.814(5) .
C2 F23 1.327(5) .
C2 F22 1.329(6) .
C2 F21 1.333(5) .
O3 C4 1.409(6) .
