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#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317429.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_4317429
loop_
_publ_author_name
'Adrien P. Côté'
'Michael J. Ferguson'
'Kashif A. Khan'
'Gary D. Enright'
'Angela D. Kulynych'
'Sean A. Dalrymple'
'George K. H. Shimizu'
_publ_section_title
;
 Intercalation of Alcohols in Ag Sulfonates: Topotactic Behavior Despite
 Flexible Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1021/ic010800q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C4 H6 Ag2 F6 O7 S2'
_chemical_formula_weight         559.95
_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                116.869(10)
_cell_angle_beta                 90.460(10)
_cell_angle_gamma                99.586(10)
_cell_formula_units_Z            2
_cell_length_a                   5.345(7)
_cell_length_b                   11.3098(15)
_cell_length_c                   12.0044(16)
_cell_measurement_temperature    173(2)
_cell_volume                     635.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7474
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.3337
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.198
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+3.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                2661
_reflns_number_total             3228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010800q.cif
_cod_data_source_block           gks17
_cod_original_cell_volume        635.5(8)
_cod_database_code               4317429
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 0.88329(9) 0.17958(5) 0.49587(5) 0.02721(16) Uani 1 1 d . . .
Ag2 Ag 1.45415(9) 0.35299(5) 0.47631(5) 0.02415(15) Uani 1 1 d . . .
S1 S 0.3737(3) 0.15499(15) 0.66746(15) 0.0178(3) Uani 1 1 d . . .
S2 S 1.9726(3) 0.44568(15) 0.33177(15) 0.0178(3) Uani 1 1 d . . .
O1 O 0.5181(9) 0.2281(5) 0.6085(5) 0.0247(10) Uani 1 1 d . . .
O2 O 0.4479(10) 0.0290(5) 0.6426(5) 0.0260(10) Uani 1 1 d . . .
O3 O 0.1027(9) 0.1453(5) 0.6542(5) 0.0277(11) Uani 1 1 d . . .
O4 O 1.8943(9) 0.5757(5) 0.3896(5) 0.0241(10) Uani 1 1 d . . .
O5 O 2.2434(9) 0.4522(5) 0.3513(5) 0.0246(10) Uani 1 1 d . . .
O6 O 1.8127(9) 0.3416(5) 0.3517(4) 0.0238(10) Uani 1 1 d . . .
O7 O 1.2042(9) 0.1279(5) 0.3522(5) 0.0227(10) Uani 1 1 d . . .
F1 F 0.7159(9) 0.2710(5) 0.8577(5) 0.0413(11) Uani 1 1 d . . .
F2 F 0.3485(10) 0.2049(5) 0.9000(4) 0.0471(13) Uani 1 1 d . . .
F3 F 0.4192(11) 0.3807(5) 0.8716(5) 0.0525(14) Uani 1 1 d . . .
F4 F 1.6677(9) 0.3822(5) 0.1363(4) 0.0386(11) Uani 1 1 d . . .
F5 F 2.0494(10) 0.4737(5) 0.1304(5) 0.0462(13) Uani 1 1 d . . .
F6 F 1.9668(11) 0.2675(5) 0.0983(4) 0.0443(12) Uani 1 1 d . . .
C1 C 0.4710(14) 0.2600(7) 0.8341(6) 0.0259(14) Uani 1 1 d . . .
C2 C 1.9126(14) 0.3892(7) 0.1641(6) 0.0247(14) Uani 1 1 d . . .
C3 C 1.1189(14) 0.0682(8) 0.2196(7) 0.0295(15) Uani 1 1 d . . .
H2 H 0.9803 0.1111 0.2085 0.035 Uiso 1 1 calc R . .
H3 H 1.0494 -0.0293 0.1882 0.035 Uiso 1 1 calc R . .
C4 C 1.3310(15) 0.0852(9) 0.1445(8) 0.0370(18) Uani 1 1 d . . .
H4 H 1.4002 0.1815 0.1754 0.055 Uiso 1 1 calc R . .
H5 H 1.2660 0.0453 0.0561 0.055 Uiso 1 1 calc R . .
H6 H 1.4658 0.0398 0.1529 0.055 Uiso 1 1 calc R . .
H1 H 1.28(2) 0.081(11) 0.356(10) 0.05(3) 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'
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'
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'
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
O1 Ag1 O7 169.82(17) . . ?
O1 Ag1 O3 93.79(18) . 1_655 ?
O7 Ag1 O3 96.14(18) . 1_655 ?
O1 Ag1 O4 91.68(16) . 2_866 ?
O7 Ag1 O4 91.01(16) . 2_866 ?
O3 Ag1 O4 87.19(17) 1_655 2_866 ?
O1 Ag1 O2 78.99(17) . 2_656 ?
O7 Ag1 O2 95.36(18) . 2_656 ?
O3 Ag1 O2 110.77(17) 1_655 2_656 ?
O4 Ag1 O2 160.09(15) 2_866 2_656 ?
O1 Ag1 Ag2 51.19(12) . 1_455 ?
O7 Ag1 Ag2 120.35(13) . 1_455 ?
O3 Ag1 Ag2 139.08(13) 1_655 1_455 ?
O4 Ag1 Ag2 75.20(12) 2_866 1_455 ?
O2 Ag1 Ag2 85.33(12) 2_656 1_455 ?
O6 Ag2 O7 100.00(17) . . ?
O6 Ag2 O4 165.30(16) . 2_866 ?
O7 Ag2 O4 91.75(17) . 2_866 ?
O6 Ag2 O5 83.94(17) . 2_966 ?
O7 Ag2 O5 160.10(16) . 2_966 ?
O4 Ag2 O5 88.01(17) 2_866 2_966 ?
O6 Ag2 O5 87.81(17) . 1_455 ?
O7 Ag2 O5 93.16(16) . 1_455 ?
O4 Ag2 O5 82.71(16) 2_866 1_455 ?
O5 Ag2 O5 106.54(14) 2_966 1_455 ?
O6 Ag2 Ag2 83.13(11) . 2_866 ?
O7 Ag2 Ag2 145.41(12) . 2_866 ?
O4 Ag2 Ag2 82.18(11) 2_866 2_866 ?
O5 Ag2 Ag2 54.17(11) 2_966 2_866 ?
O5 Ag2 Ag2 52.36(11) 1_455 2_866 ?
O6 Ag2 Ag1 62.82(13) . 1_655 ?
O7 Ag2 Ag1 82.21(13) . 1_655 ?
O4 Ag2 Ag1 128.23(12) 2_866 1_655 ?
O5 Ag2 Ag1 82.35(12) 2_966 1_655 ?
O5 Ag2 Ag1 148.65(11) 1_455 1_655 ?
Ag2 Ag2 Ag1 127.75(5) 2_866 1_655 ?
O3 S1 O2 113.6(3) . . ?
O3 S1 O1 114.5(3) . . ?
O2 S1 O1 114.6(3) . . ?
O3 S1 C1 105.5(3) . . ?
O2 S1 C1 103.1(3) . . ?
O1 S1 C1 103.9(3) . . ?
O6 S2 O5 114.2(3) . . ?
O6 S2 O4 114.3(3) . . ?
O5 S2 O4 114.4(3) . . ?
O6 S2 C2 103.7(3) . . ?
O5 S2 C2 104.6(3) . . ?
O4 S2 C2 103.9(3) . . ?
S1 O1 Ag1 128.7(3) . . ?
S1 O2 Ag1 114.2(3) . 2_656 ?
S1 O3 Ag1 123.8(3) . 1_455 ?
S2 O4 Ag2 129.8(3) . 2_866 ?
S2 O4 Ag1 136.1(3) . 2_866 ?
Ag2 O4 Ag1 86.13(15) 2_866 2_866 ?
S2 O5 Ag2 125.1(3) . 2_966 ?
S2 O5 Ag2 126.0(3) . 1_655 ?
Ag2 O5 Ag2 73.46(13) 2_966 1_655 ?
S2 O6 Ag2 130.6(3) . . ?
C3 O7 Ag1 116.9(4) . . ?
C3 O7 Ag2 125.5(4) . . ?
Ag1 O7 Ag2 90.13(18) . . ?
C3 O7 H1 104(8) . . ?
Ag1 O7 H1 115(8) . . ?
Ag2 O7 H1 105(8) . . ?
F3 C1 F1 109.1(6) . . ?
F3 C1 F2 108.5(6) . . ?
F1 C1 F2 107.8(6) . . ?
F3 C1 S1 110.7(5) . . ?
F1 C1 S1 110.6(5) . . ?
F2 C1 S1 110.1(5) . . ?
F5 C2 F6 109.0(6) . . ?
F5 C2 F4 108.4(6) . . ?
F6 C2 F4 108.1(6) . . ?
F5 C2 S2 111.0(5) . . ?
F6 C2 S2 110.7(5) . . ?
F4 C2 S2 109.5(5) . . ?
O7 C3 C4 111.7(6) . . ?
O7 C3 H2 109.3 . . ?
C4 C3 H2 109.3 . . ?
O7 C3 H3 109.3 . . ?
C4 C3 H3 109.3 . . ?
H2 C3 H3 107.9 . . ?
C3 C4 H4 109.5 . . ?
C3 C4 H5 109.5 . . ?
H4 C4 H5 109.5 . . ?
C3 C4 H6 109.5 . . ?
H4 C4 H6 109.5 . . ?
H5 C4 H6 109.5 . . ?
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 O1 2.381(5) . ?
Ag1 O7 2.393(5) . ?
Ag1 O3 2.432(5) 1_655 ?
Ag1 O4 2.530(5) 2_866 ?
Ag1 O2 2.546(5) 2_656 ?
Ag1 Ag2 3.327(2) 1_455 ?
Ag2 O6 2.425(5) . ?
Ag2 O7 2.427(5) . ?
Ag2 O4 2.467(5) 2_866 ?
Ag2 O5 2.528(5) 2_966 ?
Ag2 O5 2.588(5) 1_455 ?
Ag2 Ag2 3.0602(10) 2_866 ?
Ag2 Ag1 3.327(3) 1_655 ?
S1 O3 1.437(5) . ?
S1 O2 1.443(5) . ?
S1 O1 1.451(5) . ?
S1 C1 1.820(7) . ?
S2 O6 1.448(5) . ?
S2 O5 1.449(5) . ?
S2 O4 1.451(5) . ?
S2 C2 1.823(7) . ?
O2 Ag1 2.546(5) 2_656 ?
O3 Ag1 2.432(5) 1_455 ?
O4 Ag2 2.467(5) 2_866 ?
O4 Ag1 2.530(5) 2_866 ?
O5 Ag2 2.528(5) 2_966 ?
O5 Ag2 2.588(5) 1_655 ?
O7 C3 1.453(9) . ?
O7 H1 0.75(11) . ?
F1 C1 1.311(9) . ?
F2 C1 1.327(8) . ?
F3 C1 1.309(9) . ?
F4 C2 1.329(8) . ?
F5 C2 1.317(8) . ?
F6 C2 1.325(8) . ?
C3 C4 1.495(11) . ?
C3 H2 0.9900 . ?
C3 H3 0.9900 . ?
C4 H4 0.9800 . ?
C4 H5 0.9800 . ?
C4 H6 0.9800 . ?
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
O3 S1 O1 Ag1 -140.8(3) . . . . ?
O2 S1 O1 Ag1 -7.0(5) . . . . ?
C1 S1 O1 Ag1 104.7(4) . . . . ?
O7 Ag1 O1 S1 120.0(9) . . . . ?
O3 Ag1 O1 S1 -47.5(4) 1_655 . . . ?
O4 Ag1 O1 S1 -134.8(4) 2_866 . . . ?
O2 Ag1 O1 S1 63.0(4) 2_656 . . . ?
Ag2 Ag1 O1 S1 155.8(4) 1_455 . . . ?
O3 S1 O2 Ag1 23.2(4) . . . 2_656 ?
O1 S1 O2 Ag1 -111.0(3) . . . 2_656 ?
C1 S1 O2 Ag1 136.8(3) . . . 2_656 ?
O2 S1 O3 Ag1 -115.3(3) . . . 1_455 ?
O1 S1 O3 Ag1 19.0(5) . . . 1_455 ?
C1 S1 O3 Ag1 132.6(3) . . . 1_455 ?
O6 S2 O4 Ag2 3.3(5) . . . 2_866 ?
O5 S2 O4 Ag2 -131.0(3) . . . 2_866 ?
C2 S2 O4 Ag2 115.6(4) . . . 2_866 ?
O6 S2 O4 Ag1 140.8(4) . . . 2_866 ?
O5 S2 O4 Ag1 6.5(5) . . . 2_866 ?
C2 S2 O4 Ag1 -107.0(4) . . . 2_866 ?
O6 S2 O5 Ag2 -114.0(3) . . . 2_966 ?
O4 S2 O5 Ag2 20.3(4) . . . 2_966 ?
C2 S2 O5 Ag2 133.3(3) . . . 2_966 ?
O6 S2 O5 Ag2 -19.4(4) . . . 1_655 ?
O4 S2 O5 Ag2 114.9(3) . . . 1_655 ?
C2 S2 O5 Ag2 -132.0(3) . . . 1_655 ?
O5 S2 O6 Ag2 130.0(4) . . . . ?
O4 S2 O6 Ag2 -4.4(5) . . . . ?
C2 S2 O6 Ag2 -116.8(4) . . . . ?
O7 Ag2 O6 S2 148.3(4) . . . . ?
O4 Ag2 O6 S2 5.7(9) 2_866 . . . ?
O5 Ag2 O6 S2 -51.4(4) 2_966 . . . ?
O5 Ag2 O6 S2 55.4(4) 1_455 . . . ?
Ag2 Ag2 O6 S2 3.1(4) 2_866 . . . ?
Ag1 Ag2 O6 S2 -135.9(4) 1_655 . . . ?
O1 Ag1 O7 C3 -17.9(12) . . . . ?
O3 Ag1 O7 C3 149.5(4) 1_655 . . . ?
O4 Ag1 O7 C3 -123.2(4) 2_866 . . . ?
O2 Ag1 O7 C3 37.9(4) 2_656 . . . ?
Ag2 Ag1 O7 C3 -49.8(5) 1_455 . . . ?
O1 Ag1 O7 Ag2 112.8(9) . . . . ?
O3 Ag1 O7 Ag2 -79.79(17) 1_655 . . . ?
O4 Ag1 O7 Ag2 7.49(16) 2_866 . . . ?
O2 Ag1 O7 Ag2 168.60(15) 2_656 . . . ?
Ag2 Ag1 O7 Ag2 80.88(15) 1_455 . . . ?
O6 Ag2 O7 C3 -54.9(5) . . . . ?
O4 Ag2 O7 C3 116.2(5) 2_866 . . . ?
O5 Ag2 O7 C3 -154.8(5) 2_966 . . . ?
O5 Ag2 O7 C3 33.4(5) 1_455 . . . ?
Ag2 Ag2 O7 C3 37.5(6) 2_866 . . . ?
Ag1 Ag2 O7 C3 -115.4(5) 1_655 . . . ?
O6 Ag2 O7 Ag1 -178.81(15) . . . . ?
O4 Ag2 O7 Ag1 -7.69(17) 2_866 . . . ?
O5 Ag2 O7 Ag1 81.3(5) 2_966 . . . ?
O5 Ag2 O7 Ag1 -90.48(17) 1_455 . . . ?
Ag2 Ag2 O7 Ag1 -86.4(2) 2_866 . . . ?
Ag1 Ag2 O7 Ag1 120.68(14) 1_655 . . . ?
O3 S1 C1 F3 -61.6(6) . . . . ?
O2 S1 C1 F3 179.1(5) . . . . ?
O1 S1 C1 F3 59.2(6) . . . . ?
O3 S1 C1 F1 177.4(5) . . . . ?
O2 S1 C1 F1 58.0(6) . . . . ?
O1 S1 C1 F1 -61.8(6) . . . . ?
O3 S1 C1 F2 58.3(6) . . . . ?
O2 S1 C1 F2 -61.0(6) . . . . ?
O1 S1 C1 F2 179.1(5) . . . . ?
O6 S2 C2 F5 -179.1(5) . . . . ?
O5 S2 C2 F5 -59.2(6) . . . . ?
O4 S2 C2 F5 61.2(6) . . . . ?
O6 S2 C2 F6 -57.8(6) . . . . ?
O5 S2 C2 F6 62.1(6) . . . . ?
O4 S2 C2 F6 -177.6(5) . . . . ?
O6 S2 C2 F4 61.3(5) . . . . ?
O5 S2 C2 F4 -178.8(4) . . . . ?
O4 S2 C2 F4 -58.5(5) . . . . ?
Ag1 O7 C3 C4 159.8(5) . . . . ?
Ag2 O7 C3 C4 48.4(8) . . . . ?
