#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/93/2019398.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_2019398
loop_
_publ_author_name
'Liu, Ming-Liang'
'Kong, Li-Hui'
_publ_section_title
;
 Two novel trimethylsulfonium salts with polymeric
 {[SbCl₄]^{-^}}ₙ or {[CdCl₃]^{-^}}ₙ anions
;
_journal_coeditor_code           KU3119
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              169
_journal_page_last               172
_journal_paper_doi               10.1107/S2053229613034207
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C3 H9 S) [Sb Cl4]'
_chemical_formula_moiety         'C3 H9 S +, Cl4 Sb -'
_chemical_formula_sum            'C3 H9 Cl4 S Sb'
_chemical_formula_weight         340.71
_chemical_name_systematic
;
Poly[trimethylsulfonium [[dichloridoantimony(III)]-di-μ-chlorido]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.182(3)
_cell_length_b                   13.214(3)
_cell_length_c                   12.374(3)
_cell_measurement_reflns_used    2461
_cell_measurement_temperature    293(2)
_cell_volume                     2154.6(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10903
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.386
_refine_ls_extinction_coef       0.00423(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0204
_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)+(0.0117P)²+2.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                2335
_reflns_number_total             2461
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3119sup1.cif
_cod_data_source_block           Sb
_cod_original_cell_volume        2154.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cl Cl4 0.0000 0.5000 1.0000 0.0525(2) Uani d S 1 2
Sb Sb1 0.040593(11) 0.283935(11) 0.930824(12) 0.02777(7) Uani d . 1 1
Cl Cl3 -0.12572(5) 0.29406(5) 0.83051(6) 0.04424(16) Uani d . 1 1
Cl Cl1 0.04484(5) 0.10404(5) 0.89532(6) 0.04289(16) Uani d . 1 1
Cl Cl2 -0.03173(6) 0.24786(6) 1.10026(6) 0.05281(19) Uani d . 1 1
Cl Cl5 0.2500 0.2500 1.0000 0.0772(4) Uani d S 1 2
S S1 0.27952(5) -0.02123(5) 0.65738(5) 0.03736(15) Uani d . 1 1
C C1 0.2351(2) 0.0576(2) 0.5493(2) 0.0501(7) Uani d . 1 1
H H1A 0.1947 0.1114 0.5775 0.075 Uiso calc R 1 1
H H1B 0.1947 0.0182 0.4991 0.075 Uiso calc R 1 1
H H1C 0.2920 0.0856 0.5128 0.075 Uiso calc R 1 1
C C2 0.1642(2) -0.0672(2) 0.7104(2) 0.0480(7) Uani d . 1 1
H H2A 0.1785 -0.1036 0.7762 0.072 Uiso calc R 1 1
H H2B 0.1317 -0.1116 0.6587 0.072 Uiso calc R 1 1
H H2C 0.1201 -0.0113 0.7249 0.072 Uiso calc R 1 1
C C3 0.3196(3) 0.0687(2) 0.7563(3) 0.0602(9) Uani d . 1 1
H H3A 0.2651 0.1148 0.7696 0.090 Uiso calc R 1 1
H H3B 0.3768 0.1057 0.7305 0.090 Uiso calc R 1 1
H H3C 0.3386 0.0343 0.8221 0.090 Uiso calc R 1 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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_site_symmetry_1
_geom_angle
Cl1 Sb1 Cl4 . 169.082(18)
Cl1 Sb1 Cl3 . 89.24(2)
Cl1 Sb1 Cl5 . 82.827(17)
Cl2 Sb1 Cl1 . 88.56(3)
Cl2 Sb1 Cl3 . 94.67(3)
Cl2 Sb1 Cl5 . 96.33(3)
Cl2 Sb1 Cl4 . 82.04(2)
Cl3 Sb1 Cl5 . 166.250(19)
Cl3 Sb1 Cl4 . 86.010(18)
Cl3 Sb1 Cl1 2_556 81.87(2)
Cl3 Sb1 Cl2 2_556 169.30(3)
Cl3 Sb1 Cl3 2_556 80.54(2)
Cl3 Sb1 Cl4 2_556 106.987(15)
Cl3 Sb1 Cl5 2_556 87.204(13)
Cl5 Sb1 Cl4 . 103.651(3)
C3 S1 C2 . 102.44(16)
C3 S1 C1 . 102.21(16)
C2 S1 C1 . 102.13(15)
S1 C1 H1A . 109.5
S1 C1 H1B . 109.5
H1A C1 H1B . 109.5
S1 C1 H1C . 109.5
H1A C1 H1C . 109.5
H1B C1 H1C . 109.5
S1 C2 H2A . 109.5
S1 C2 H2B . 109.5
H2A C2 H2B . 109.5
S1 C2 H2C . 109.5
H2A C2 H2C . 109.5
H2B C2 H2C . 109.5
S1 C3 H3A . 109.5
S1 C3 H3B . 109.5
H3A C3 H3B . 109.5
S1 C3 H3C . 109.5
H3A C3 H3C . 109.5
H3B C3 H3C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sb1 Cl3 2_556 3.4542(13)
Cl4 Sb1 . 3.0325(6)
Sb1 Cl2 . 2.3754(9)
Sb1 Cl1 . 2.4183(8)
Sb1 Cl3 . 2.4931(9)
Sb1 Cl5 . 2.9024(7)
S1 C3 . 1.776(3)
S1 C2 . 1.779(3)
S1 C1 . 1.782(3)
C1 H1A . 0.9600
C1 H1B . 0.9600
C1 H1C . 0.9600
C2 H2A . 0.9600
C2 H2B . 0.9600
C2 H2C . 0.9600
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1A Cl3 2_556 0.96 2.83 3.765(3) 165
C1 H1B Cl1 6 0.96 2.83 3.771(3) 166
C2 H2C Cl1 . 0.96 2.81 3.610(3) 142
C3 H3B Cl2 8 0.96 2.81 3.695(3) 153
