#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180265 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/51/7115182.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_7115182
loop_
_publ_author_name
'Stanley Cameron, T.'
'Decken, Andreas'
'Fang, Min'
'Passmore, Jack'
'Wood, Dale J.'
'Parsons, Simon'
_publ_section_title
;
 Oxidation of methyl groups in the reaction of sulfur homopolyatomic
 cations with acetonitrile: formation and crystal structure of the novel
 trithietanylium ring
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1801
_journal_paper_doi               10.1039/a904107i
_journal_year                    1999
_chemical_formula_sum            'C4 H7 As2 F11 N2 S'
_chemical_formula_weight         474.02
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.746(3)
_cell_length_b                   8.023(2)
_cell_length_c                   11.034(2)
_cell_measurement_reflns_used    'multiple data'
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.31
_cell_volume                     1305.4(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       /w
_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  0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13468
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             904
_exptl_crystal_size_rad          0.4
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.848
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1502
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0615
_reflns_number_observed          1367
_reflns_number_total             1502
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904107i.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7115182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6387(2) 0.2500 0.6535(3) 0.0312(8) Uani 1 d S
N2 N 0.6166(2) 0.2500 0.5366(3) 0.0301(6) Uani 1 d S
H2 H 0.5675(2) 0.2500 0.5175(3) 0.027(11) Uiso 1 d SR
C3 C 0.6873(2) 0.2500 0.4575(3) 0.0302(7) Uani 1 d S
N4 N 0.7648(2) 0.2500 0.5145(3) 0.0313(7) Uani 1 d S
S5 S 0.75179(6) 0.2500 0.66553(9) 0.0340(2) Uani 1 d S
C6 C 0.6721(3) 0.2500 0.3251(3) 0.0398(9) Uani 1 d S
H6A H 0.7009(3) 0.1730 0.2915(3) 0.075(8) Uiso 1 d R
H6B H 0.6150(3) 0.2500 0.3060(3) 0.075(8) Uiso 1 d SR
C7 C 0.57364(2) 0.2500 0.75469(3) 0.0432(10) Uani 1 d S
H7A H 0.53384(2) 0.1719 0.74970(3) 0.075(8) Uiso 1 d R
H7B H 0.60940(2) 0.2500 0.82315(3) 0.075(8) Uiso 1 d SR
As1 As 0.89551(2) 0.2500 0.45167(3) 0.0475(2) Uani 1 d SR
F1 F 1.00350(2) 0.2500 0.40256(3) 0.0861(11) Uani 1 d SR
F2 F 0.86204(2) 0.3997 0.35375(3) 0.0701(6) Uani 1 d R
F3 F 0.91387(2) 0.3973 0.55994(3) 0.0738(7) Uani 1 d R
As2 As 0.35212(2) 0.2500 0.50043(3) 0.02970(13) Uani 1 d SR
F4 F 0.45109(2) 0.2500 0.41853(3) 0.055(3) Uani 0.33 d SPR
F5 F 0.31004(2) 0.0935 0.41680(3) 0.059(3) Uani 0.33 d PR
F6 F 0.39449(2) 0.0969 0.59102(3) 0.065(3) Uani 0.33 d PR
F7 F 0.25398(2) 0.2500 0.58699(3) 0.066(4) Uani 0.33 d SPR
F4' F 0.44731(2) 0.1808 0.42643(3) 0.052(3) Uani 0.33 d PR
F5' F 0.28637(2) 0.1148 0.41560(3) 0.046(2) Uani 0.33 d PR
F5" F 0.33346(2) 0.1063 0.39355(3) 0.055(2) Uani 0.33 d PR
F6' F 0.37930(2) 0.1163 0.61792(3) 0.056(2) Uani 0.33 d PR
F6" F 0.42070(2) 0.1082 0.57046(3) 0.058(2) Uani 0.33 d PR
F7' F 0.26271(2) 0.1730 0.57932(3) 0.060(3) Uani 0.33 d PR
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
N2 C1 C7 125.2(3) . .
N2 C1 S5 108.7(3) . .
C7 C1 S5 126.1(2) . .
C1 N2 C3 115.8(3) . .
N4 C3 N2 111.2(3) . .
N4 C3 C6 127.6(4) . .
N2 C3 C6 121.3(3) . .
C3 N4 S5 112.3(3) . .
C3 N4 As1 131.4(3) . .
S5 N4 As1 116.3(2) . .
C1 S5 N4 92.0(2) . .
F1 As1 F2 94.0 . 7_565
F1 As1 F2 94.0 . .
F2 As1 F2 90.6 7_565 .
F1 As1 F3 94.3 . .
F2 As1 F3 171.5 7_565 .
F2 As1 F3 90.1 . .
F1 As1 F3 94.3 . 7_565
F2 As1 F3 90.1 7_565 7_565
F2 As1 F3 171.5 . 7_565
F3 As1 F3 87.9 . 7_565
F1 As1 N4 179.00(9) . .
F2 As1 N4 86.65(6) 7_565 .
F2 As1 N4 86.65(6) . .
F3 As1 N4 84.95(6) . .
F3 As1 N4 84.95(6) 7_565 .
F5" As2 F5" 87.2 . 7_565
F5" As2 F5 15.2 . .
F5" As2 F5 93.9 7_565 .
F5" As2 F5 93.9 . 7_565
F5" As2 F5 15.2 7_565 7_565
F5 As2 F5 96.9 . 7_565
F5" As2 F7' 119.0 . 7_565
F5" As2 F7' 89.0 7_565 7_565
F5 As2 F7' 105.5 . 7_565
F5 As2 F7' 73.9 7_565 7_565
F5" As2 F7' 89.0 . .
F5" As2 F7' 119.0 7_565 .
F5 As2 F7' 73.9 . .
F5 As2 F7' 105.5 7_565 .
F7' As2 F7' 42.7 7_565 .
F5" As2 F6 166.4 . 7_565
F5" As2 F6 88.7 7_565 7_565
F5 As2 F6 177.4 . 7_565
F5 As2 F6 85.3 7_565 7_565
F7' As2 F6 73.8 7_565 7_565
F7' As2 F6 104.3 . 7_565
F5" As2 F6 88.7 . .
F5" As2 F6 166.4 7_565 .
F5 As2 F6 85.3 . .
F5 As2 F6 177.4 7_565 .
F7' As2 F6 104.3 7_565 .
F7' As2 F6 73.8 . .
F6 As2 F6 92.3 7_565 .
F5" As2 F6" 151.2 . 7_565
F5" As2 F6" 87.5 7_565 7_565
F5 As2 F6" 165.3 . 7_565
F5 As2 F6" 88.2 7_565 7_565
F7' As2 F6" 89.2 7_565 7_565
F7' As2 F6" 118.1 . 7_565
F6 As2 F6" 15.4 7_565 7_565
F6 As2 F6" 89.9 . 7_565
F5" As2 F6" 87.5 . .
F5" As2 F6" 151.2 7_565 .
F5 As2 F6" 88.2 . .
F5 As2 F6" 165.3 7_565 .
F7' As2 F6" 118.1 7_565 .
F7' As2 F6" 89.2 . .
F6 As2 F6" 89.9 7_565 .
F6 As2 F6" 15.4 . .
F6" As2 F6" 83.6 7_565 .
F5" As2 F4' 91.3 . 7_565
F5" As2 F4' 64.9 7_565 7_565
F5 As2 F4' 106.4 . 7_565
F5 As2 F4' 78.4 7_565 7_565
F7' As2 F4' 139.6 7_565 7_565
F7' As2 F4' 176.1 . 7_565
F6 As2 F4' 75.3 7_565 7_565
F6 As2 F4' 102.3 . 7_565
F6" As2 F4' 61.0 7_565 7_565
F6" As2 F4' 86.9 . 7_565
F5" As2 F4' 64.9 . .
F5" As2 F4' 91.3 7_565 .
F5 As2 F4' 78.4 . .
F5 As2 F4' 106.4 7_565 .
F7' As2 F4' 176.1 7_565 .
F7' As2 F4' 139.6 . .
F6 As2 F4' 102.3 7_565 .
F6 As2 F4' 75.3 . .
F6" As2 F4' 86.9 7_565 .
F6" As2 F4' 61.0 . .
F4' As2 F4' 37.8 7_565 .
F4' F4 F4' 158.9 7_565 .
F4' F4 As2 80.5 7_565 .
F4' F4 As2 80.5 . .
F7' F7 F7' 152.0 7_565 .
F7' F7 As2 76.0 7_565 .
F7' F7 As2 76.0 . .
F4 F4' F4' 10.6 . 7_565
F4 F4' As2 80.6 . .
F4' F4' As2 71.1 7_565 .
F4 F4' F6" 119.5 . .
F4' F4' F6" 109.6 7_565 .
As2 F4' F6" 59.2 . .
F5" F5' As2 73.1 . .
F5' F5" As2 81.9 . .
F6" F6' As2 74.9 . .
F6' F6" As2 78.0 . .
F6' F6" F4' 137.5 . .
As2 F6" F4' 59.8 . .
F7 F7' F7' 14.0 . 7_565
F7 F7' As2 82.7 . .
F7' F7' As2 68.7 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.330(5) .
C1 C7 1.472(4) .
C1 S5 1.674(4) .
N2 C3 1.359(5) .
C3 N4 1.305(5) .
C3 C6 1.477(5) .
N4 S5 1.677(3) .
N4 As1 2.049(3) .
As1 F1 1.68 .
As1 F2 1.69 7_565
As1 F2 1.69 .
As1 F3 1.70 .
As1 F3 1.70 7_565
As2 F5" 1.67 .
As2 F5" 1.67 7_565
As2 F5 1.68 .
As2 F5 1.68 7_565
As2 F7' 1.70 7_565
As2 F7' 1.70 .
As2 F6 1.70 7_565
As2 F6 1.70 .
As2 F6" 1.71 7_565
As2 F6" 1.71 .
As2 F4' 1.72 7_565
As2 F4' 1.72 .
F4 F4' 0.56 7_565
F4 F4' 0.56 .
F7 F7' 0.64 7_565
F7 F7' 0.64 .
F4' F4' 1.11 7_565
F4' F6" 1.74 .
F5' F5" 0.74 .
F6' F6" 0.81 .
F7' F7' 1.24 7_565
