#------------------------------------------------------------------------------
#$Date: 2017-07-25 13:46:02 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/67/1546731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_1546731
loop_
_publ_author_name
'Liebing, Phil'
_publ_section_title
;
 Di-μ-chlorido-bis[bis(tetrahydrothiophene-κS)silver(I)]
;
_journal_coeditor_code           BT4051
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170921
_journal_paper_doi               10.1107/S241431461700921X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Ag2 Cl2 (C4 H8 S2)4]'
_chemical_formula_moiety         'C16 H32 Ag2 Cl2 S4'
_chemical_formula_sum            'C16 H32 Ag2 Cl2 S4'
_chemical_formula_weight         639.29
_chemical_name_systematic
;
Di-μ-chlorido-bis[bis(tetrahydrothiophene-κS)silver(I)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                114.710(9)
_cell_angle_beta                 102.121(10)
_cell_angle_gamma                92.239(11)
_cell_formula_units_Z            1
_cell_length_a                   6.1921(8)
_cell_length_b                   9.9443(13)
_cell_length_c                   10.3761(12)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.189
_cell_measurement_theta_min      3.966
_cell_volume                     561.66(13)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA and X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altamore et al., 1999)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3765
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.966
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-AREA and X-RED; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                1314
_reflns_number_total             1954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bt4051sup1.cif
_cod_data_source_block           I
_cod_database_code               1546731
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.3137(14) 0.1602(9) -0.3354(9) 0.0357(19) Uani d 1
H H1B 0.4641 0.1706 -0.2730 0.043 Uiso calc 1
H H1A 0.2860 0.0636 -0.4241 0.043 Uiso calc 1
C C2 0.2946(13) 0.2885(10) -0.3764(10) 0.037(2) Uani d 1
H H2B 0.3729 0.2756 -0.4538 0.045 Uiso calc 1
H H2A 0.3599 0.3845 -0.2902 0.045 Uiso calc 1
C C3 0.0462(15) 0.2851(11) -0.4317(10) 0.045(2) Uani d 1
H H3B -0.0119 0.1988 -0.5287 0.054 Uiso calc 1
H H3A 0.0178 0.3779 -0.4419 0.054 Uiso calc 1
C C4 -0.0682(13) 0.2715(10) -0.3204(9) 0.037(2) Uani d 1
H H4B -0.2210 0.2162 -0.3695 0.045 Uiso calc 1
H H4A -0.0781 0.3719 -0.2455 0.045 Uiso calc 1
C C5 0.1488(14) 0.1726(10) 0.1715(10) 0.039(2) Uani d 1
H H5B 0.0765 0.1561 0.2412 0.047 Uiso calc 1
H H5A 0.0342 0.1489 0.0798 0.047 Uiso calc 1
C C6 0.3284(17) 0.0802(12) 0.1422(17) 0.077(4) Uani d 1
H H6B 0.2843 -0.0172 0.1408 0.093 Uiso calc 1
H H6A 0.3501 0.0608 0.0444 0.093 Uiso calc 1
C C7 0.5338(16) 0.1515(11) 0.2503(13) 0.057(3) Uani d 1
H H7B 0.6596 0.1120 0.2077 0.069 Uiso calc 1
H H7A 0.5380 0.1268 0.3338 0.069 Uiso calc 1
C C8 0.5628(12) 0.3170(9) 0.3049(8) 0.0320(18) Uani d 1
H H8B 0.6702 0.3488 0.2610 0.038 Uiso calc 1
H H8A 0.6197 0.3668 0.4128 0.038 Uiso calc 1
S S1 0.1020(3) 0.1702(2) -0.2355(2) 0.0345(5) Uani d 1
S S2 0.2882(3) 0.3662(2) 0.2509(2) 0.0306(5) Uani d 1
Cl Cl 0.2644(3) 0.6363(2) -0.0082(2) 0.0339(5) Uani d 1
Ag Ag 0.29919(12) 0.39288(8) 0.01788(7) 0.0394(3) Uani d 1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
_geom_angle
C2 C1 S1 . 105.2(5)
C1 C2 C3 . 105.4(7)
C2 C3 C4 . 107.4(6)
C3 C4 S1 . 106.6(5)
C6 C5 S2 . 104.7(7)
C7 C6 C5 . 111.7(10)
C6 C7 C8 . 112.4(7)
C7 C8 S2 . 106.7(6)
C1 S1 C4 . 93.7(4)
C1 S1 Ag . 100.2(3)
C4 S1 Ag . 99.8(3)
C8 S2 C5 . 93.4(4)
C8 S2 Ag . 103.5(3)
C5 S2 Ag . 100.4(3)
Ag Cl Ag 2_665 79.35(5)
S2 Ag Cl . 123.95(7)
S2 Ag S1 . 118.30(7)
Cl Ag S1 . 107.93(7)
S2 Ag Cl 2_665 101.61(6)
Cl Ag Cl 2_665 100.65(5)
S1 Ag Cl 2_665 98.94(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.506(11)
C1 S1 . 1.816(9)
C2 C3 . 1.518(12)
C3 C4 . 1.524(12)
C4 S1 . 1.826(7)
C5 C6 . 1.470(14)
C5 S2 . 1.837(9)
C6 C7 . 1.430(15)
C7 C8 . 1.489(12)
C8 S2 . 1.827(7)
S1 Ag . 2.623(2)
S2 Ag . 2.5541(19)
Cl Ag . 2.5581(19)
Cl Ag 2_665 2.748(2)
Ag Cl 2_665 2.748(2)
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
S1 C1 C2 C3 -44.4(8)
C1 C2 C3 C4 48.3(9)
C2 C3 C4 S1 -29.5(9)
S2 C5 C6 C7 34.5(12)
C5 C6 C7 C8 -34.4(15)
C6 C7 C8 S2 16.3(12)
C2 C1 S1 C4 23.9(6)
C2 C1 S1 Ag -76.7(6)
C3 C4 S1 C1 3.1(7)
C3 C4 S1 Ag 104.1(6)
C7 C8 S2 C5 3.3(7)
C7 C8 S2 Ag -98.2(6)
C6 C5 S2 C8 -20.9(8)
C6 C5 S2 Ag 83.5(8)

_cod_database_fobs_code 1546731
