Structure of α-tetrachlorothiophene 1,1-dioxide at 150 K
Douglas, G.; Frampton, C. S.; Muir, K. W.; Acta Crystallographica Section C 49 (1993) 1197–1199; doi:10.1107/S0108270193000277

data_2001638
_publ_contact_author
;
  Dr. Kenneth W. Muir
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  U.K.
;
_publ_section_title
;
 Structure of \a-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       \w-2\q
_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)'
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_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