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#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001638.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_2001638
loop_
_publ_author_name
'Douglas, G.'
'Frampton, C. S.'
'Muir, K. W.'
_publ_contact_author
;
  Dr. Kenneth W. Muir
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  U.K.
;
_publ_section_title
;
 Structure of α-tetrachlorothiophene 1,1-dioxide at 150 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1197
_journal_page_last               1199
_journal_paper_doi               10.1107/S0108270193000277
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     'C4 Cl4 O2 S'
_chemical_formula_sum            'C4 Cl4 O2 S'
_chemical_formula_weight         253.9
_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_type_scat_source
;International Tables for X-ray Crystallography (1974, Vol. IV,
 Tables 2.2B and 2.3.1)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.204(4)
_cell_length_b                   7.8550(10)
_cell_length_c                   11.751(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    150
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      12.4
_cell_volume                     1679.5(5)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius)'
_computing_data_collection       'CAD-4 (Enraf-Nonius)'
_computing_data_reduction        'DREAM (Blessing, 1987)'
_computing_molecular_graphics
'ORTEP (Johnson, 1971; Mallinson & Muir, 1985)'
_computing_publication_material  'GX (Mallinson & Muir, 1985)'
_computing_structure_refinement  'GX (Mallinson & Muir, 1985)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3152
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        8.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.2
_refine_diff_density_min         -1.0
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   3.3
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2721
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma: w = 1/[\s^2^(F)]'
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          2721
_reflns_number_total             3078
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ha1035.cif
_cod_data_source_block           default
_cod_original_cell_volume        1679.5(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2001638
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl(1) 0.0274(3) 0.0354(3) 0.0317(3) 0.0039(2) 0.0089(2) -0.0065(2)
Cl(2) 0.0424(3) 0.0152(3) 0.0659(4) -0.0014(2) -0.0021(3) 0.0046(2)
Cl(3) 0.0297(3) 0.0698(5) 0.0335(3) -0.0159(3) -0.0023(2) 0.0262(3)
Cl(4) 0.0493(4) 0.0602(5) 0.0346(3) 0.0157(3) 0.0124(3) -0.0156(3)
S 0.0228(2) 0.0153(3) 0.0203(2) 0.0021(2) 0.0008(2) -0.00010(10)
O(1) 0.0351(8) 0.0262(7) 0.0280(7) 0.0070(6) -0.0055(6) 0.0044(5)
O(2) 0.0323(7) 0.0178(7) 0.0359(7) -0.0041(6) -0.0019(6) -0.0003(5)
C(1) 0.0205(7) 0.0186(8) 0.0232(7) 0.0008(6) 0.0018(6) -0.0040(6)
C(2) 0.0217(7) 0.0168(8) 0.0293(8) -0.0012(6) -0.0016(6) 0.0022(7)
C(3) 0.0199(7) 0.0361(11) 0.0214(7) -0.0041(7) -0.0011(6) 0.0081(7)
C(4) 0.0230(8) 0.0365(11) 0.0196(7) 0.0045(7) 0.0007(6) -0.0022(7)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_occupancy
Cl(1) 0.27236(3) 0.43417(7) 0.72966(4) 0.031 . 1.0
Cl(2) 0.34378(4) 0.72891(7) 0.55617(7) 0.041 . 1.0
Cl(3) 0.44528(3) 0.56237(11) 0.36506(5) 0.044 . 1.0
Cl(4) 0.44822(4) 0.12835(10) 0.38269(5) 0.048 . 1.0
S 0.35837(2) 0.19584(6) 0.58590(3) 0.019 . 1.0
O(1) 0.41166(9) 0.1318(2) 0.66767(13) 0.030 . 1.0
O(2) 0.29570(9) 0.09306(19) 0.55521(14) 0.029 . 1.0
C(1) 0.33035(10) 0.4045(2) 0.62179(15) 0.021 . 1.0
C(2) 0.35816(10) 0.5167(3) 0.55064(16) 0.023 . 1.0
C(3) 0.40177(10) 0.4390(3) 0.46038(15) 0.026 . 1.0
C(4) 0.40437(11) 0.2693(3) 0.46424(16) 0.026 . 1.0
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) S O(2) . . . 119.10(10) yes
O(1) S C(1) . . . 111.00(10) yes
O(1) S C(4) . . . 109.10(10) yes
O(2) S C(1) . . . 110.40(10) yes
O(2) S C(4) . . . 111.80(10) yes
C(1) S C(4) . . . 92.10(10) yes
Cl(1) C(1) S . . . 119.8(2) yes
Cl(1) C(1) C(2) . . . 129.8(2) yes
S C(1) C(2) . . . 110.3(2) yes
Cl(2) C(2) C(1) . . . 124.7(2) yes
Cl(2) C(2) C(3) . . . 121.5(2) yes
C(1) C(2) C(3) . . . 113.7(2) yes
Cl(3) C(3) C(2) . . . 120.7(2) yes
Cl(3) C(3) C(4) . . . 125.2(2) yes
C(2) C(3) C(4) . . . 114.1(2) yes
Cl(4) C(4) S . . . 119.3(2) yes
Cl(4) C(4) C(3) . . . 130.9(2) yes
S C(4) C(3) . . . 109.6(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(1) . . 1.691(2) yes
Cl(2) C(2) . . 1.689(3) yes
Cl(3) C(3) . . 1.696(3) yes
Cl(4) C(4) . . 1.682(3) yes
S O(1) . . 1.435(2) yes
S O(2) . . 1.435(2) yes
S C(1) . . 1.771(2) yes
S C(4) . . 1.775(2) yes
C(1) C(2) . . 1.326(3) yes
C(2) C(3) . . 1.476(3) yes
C(3) C(4) . . 1.334(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) Cl(3) 3.4830(10) . 4_565 yes
Cl(1) O(2) 3.111(2) . 6_556 yes
Cl(3) Cl(3) 3.4080(10) . 2_655 yes
Cl(3) C(1) 3.500(2) . 4_564 yes
Cl(3) C(3) 3.407(2) . 3_666 yes
O(2) C(1) 3.049(2) . 7_556 yes
Cl(2) O(2) 2.991(2) . 1_565 yes
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C(4) S C(1) C(2) . . . . -3.6(2) yes
C(1) S C(4) C(3) . . . . 4.4(2) yes
Cl(1) C(1) C(2) Cl(2) . . . . 3.0(2) yes
S C(1) C(2) C(3) . . . . 2.0(2) yes
Cl(2) C(2) C(3) Cl(3) . . . . 5.3(2) yes
C(1) C(2) C(3) C(4) . . . . 1.4(2) yes
Cl(3) C(3) C(4) Cl(4) . . . . 0.1(2) yes
C(2) C(3) C(4) S . . . . -4.1(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2043395
