#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508739.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_4508739
loop_
_publ_author_name
'Awaleh, Mohamed Osman'
'Badia, Antonella'
'Brisse, François'
_publ_section_title
;
 Influence of the Anion on the Structure of Bis(methylthio)methane
 Supramolecular Coordination Complexes
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2674
_journal_paper_doi               10.1021/cg060148f
_journal_volume                  6
_journal_year                    2006
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C14 H18 Ag2 F8 O8 S4'
_chemical_formula_sum            'C14 H18 Ag2 F8 O8 S4'
_chemical_formula_weight         810.26
_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                87.794(2)
_cell_angle_beta                 83.849(2)
_cell_angle_gamma                83.473(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7508(2)
_cell_length_b                   8.3046(3)
_cell_length_c                   10.8924(4)
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.00
_cell_measurement_theta_min      4.08
_cell_volume                     602.99(4)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8191
_diffrn_reflns_theta_full        68.99
_diffrn_reflns_theta_max         68.99
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         52
_exptl_absorpt_coefficient_mu    17.242
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0337
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1970
_reflns_number_total             2134
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg060148fsup10.cif
_cod_data_source_block           complex10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'RefU' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (20
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (32 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508739
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
Ag Ag -0.18359(4) 0.02187(3) 0.92693(2) 0.03216(15) Uani 1 1 d .
S1 S -0.04203(12) 0.26234(9) 0.82627(7) 0.0217(2) Uani 1 1 d .
S2 S 0.34795(11) 0.18401(9) 0.94017(7) 0.0198(2) Uani 1 1 d .
F1 F 0.5352(3) -0.2868(3) 0.48767(19) 0.0336(5) Uani 1 1 d .
F2 F 0.3381(3) -0.0794(2) 0.56429(19) 0.0285(4) Uani 1 1 d .
F3 F 0.4658(3) -0.4520(2) 0.71378(19) 0.0294(5) Uani 1 1 d .
F4 F 0.2122(3) -0.3856(2) 0.60612(19) 0.0298(5) Uani 1 1 d .
O1 O 0.8005(4) -0.2524(4) 0.6356(3) 0.0422(7) Uani 1 1 d .
H1 H 0.8848 -0.2285 0.6786 0.054(16) Uiso 1 1 calc R
O2 O 0.6114(4) -0.0378(3) 0.7196(2) 0.0338(6) Uani 1 1 d .
O3 O 0.0451(4) -0.1784(3) 0.7769(3) 0.0373(7) Uani 1 1 d .
O4 O 0.3154(4) -0.2298(3) 0.8791(2) 0.0370(7) Uani 1 1 d .
C1 C 0.6383(5) -0.1561(4) 0.6572(3) 0.0233(7) Uani 1 1 d .
C2 C 0.4652(5) -0.2122(4) 0.5933(3) 0.0219(7) Uani 1 1 d .
C3 C 0.3384(5) -0.3242(4) 0.6762(3) 0.0202(6) Uani 1 1 d .
C4 C 0.2212(5) -0.2373(4) 0.7902(3) 0.0205(7) Uani 1 1 d .
C11 C -0.0968(6) 0.2667(5) 0.6669(4) 0.0365(9) Uani 1 1 d .
H11A H -0.0513 0.1634 0.6313 0.039(12) Uiso 1 1 calc R
H11B H -0.0295 0.3495 0.6213 0.037(11) Uiso 1 1 calc R
H11C H -0.2388 0.2897 0.6635 0.08(2) Uiso 1 1 calc R
C21 C 0.2710(5) 0.3756(4) 1.0128(3) 0.0278(7) Uani 1 1 d .
H21A H 0.2998 0.4624 0.9552 0.039(12) Uiso 1 1 calc R
H21B H 0.3425 0.3821 1.0837 0.068(17) Uiso 1 1 calc R
H21C H 0.1296 0.3844 1.0381 0.032(11) Uiso 1 1 calc R
C22 C 0.2278(5) 0.2107(4) 0.8002(3) 0.0224(7) Uani 1 1 d .
H22A H 0.2554 0.1114 0.7544 0.026(10) Uiso 1 1 calc R
H22B H 0.2853 0.2960 0.7497 0.035(11) 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
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 AG S2 . 2_557 169.25(3) y
S1 AG O3 . . 92.54(7) y
S2 AG O3 2_557 . 97.73(7) y
S1 AG AG . 2_557 86.75(2) y
S2 AG AG 2_557 2_557 91.44(2) y
O3 AG AG . 2_557 82.53(6) y
C22 S1 C11 . . 98.20(18) y
C22 S1 AG . . 106.99(11) y
C11 S1 AG . . 106.47(14) y
C21 S2 C22 . . 101.78(16) y
C21 S2 AG . 2_557 106.07(13) y
C22 S2 AG . 2_557 108.16(11) y
C1 O1 H1 . . 109.5 ?
C4 O3 AG . . 126.0(2) y
O2 C1 O1 . . 128.0(3) y
O2 C1 C2 . . 120.7(3) y
O1 C1 C2 . . 111.2(3) y
F1 C2 F2 . . 107.7(3) y
F1 C2 C3 . . 109.5(3) y
F2 C2 C3 . . 106.5(2) y
F1 C2 C1 . . 110.9(3) y
F2 C2 C1 . . 108.9(3) y
C3 C2 C1 . . 113.1(3) y
F4 C3 F3 . . 106.8(2) y
F4 C3 C2 . . 108.2(3) y
F3 C3 C2 . . 107.3(3) y
F4 C3 C4 . . 111.2(3) y
F3 C3 C4 . . 110.1(3) y
C2 C3 C4 . . 113.0(3) y
O4 C4 O3 . . 128.5(3) y
O4 C4 C3 . . 115.7(3) y
O3 C4 C3 . . 115.7(3) y
S1 C11 H11A . . 109.5 ?
S1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
S1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
S2 C21 H21A . . 109.5 ?
S2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
S2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
S2 C22 S1 . . 113.52(17) y
S2 C22 H22A . . 108.9 ?
S1 C22 H22A . . 108.9 ?
S2 C22 H22B . . 108.9 ?
S1 C22 H22B . . 108.9 ?
H22A C22 H22B . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag S1 . 2.4788(8) y
Ag S2 2_557 2.4793(8) y
Ag O3 . 2.628(2) y
Ag Ag 2_557 3.0670(5) y
S1 C22 . 1.817(3) y
S1 C11 . 1.812(4) y
S2 C21 . 1.802(3) y
S2 C22 . 1.798(3) y
S2 Ag 2_557 2.4793(8) y
F1 C2 . 1.342(4) y
F2 C2 . 1.367(4) y
F3 C3 . 1.367(4) y
F4 C3 . 1.355(4) y
O1 C1 . 1.286(4) y
O1 H1 . 0.82 ?
O2 C1 . 1.202(4) y
O3 C4 . 1.254(4) y
O4 C4 . 1.221(4) y
C1 C2 . 1.547(4) y
C2 C3 . 1.537(5) y
C3 C4 . 1.555(4) y
C11 H11a . 0.96 ?
C11 H11b . 0.96 ?
C11 H11c . 0.96 ?
C21 H21a . 0.96 ?
C21 H21b . 0.96 ?
C21 H21c . 0.96 ?
C22 H22a . 0.97 ?
C22 H22b . 0.97 ?
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_site_symmetry_1
_geom_torsion
S2 AG S1 C22 2_557 119.43(16)
O3 AG S1 C22 . -43.47(13)
AG AG S1 C22 2_557 38.90(11)
S2 AG S1 C11 2_557 -136.33(19)
O3 AG S1 C11 . 60.76(16)
AG AG S1 C11 2_557 143.13(15)
S1 AG O3 C4 . 85.3(3)
S2 AG O3 C4 2_557 -91.5(3)
AG AG O3 C4 2_557 -1.1(3)
O2 C1 C2 F1 . 149.8(3)
O1 C1 C2 F1 . -31.6(4)
O2 C1 C2 F2 . 31.4(4)
O1 C1 C2 F2 . -149.9(3)
O2 C1 C2 C3 . -86.8(4)
O1 C1 C2 C3 . 91.8(4)
F1 C2 C3 F4 . -46.6(3)
F2 C2 C3 F4 . 69.6(3)
C1 C2 C3 F4 . -170.8(2)
F1 C2 C3 F3 . 68.3(3)
F2 C2 C3 F3 . -175.5(2)
C1 C2 C3 F3 . -55.9(3)
F1 C2 C3 C4 . -170.1(3)
F2 C2 C3 C4 . -53.9(3)
C1 C2 C3 C4 . 65.7(4)
AG O3 C4 O4 . 8.6(5)
AG O3 C4 C3 . -168.1(2)
F4 C3 C4 O4 . 154.7(3)
F3 C3 C4 O4 . 36.6(4)
C2 C3 C4 O4 . -83.4(4)
F4 C3 C4 O3 . -28.1(4)
F3 C3 C4 O3 . -146.3(3)
C2 C3 C4 O3 . 93.7(4)
C21 S2 C22 S1 . -56.4(2)
AG S2 C22 S1 2_557 55.04(19)
C11 S1 C22 S2 . -177.33(19)
AG S1 C22 S2 . -67.23(18)
