2,5-Dichlorothiophene 1,1-dioxide
Briggs, Jonathan B.; Jia, Wenling; Jazdzyk, Mikaël D.; Miller, Glen P.; Acta Crystallographica Section E 65 (2009) o3258–; doi:10.1107/S1600536809050776

data_2224212
_publ_section_title
;
 2,5-Dichlorothiophene 1,1-dioxide
;
_journal_coeditor_code           FL2274
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3258
_journal_paper_doi               10.1107/S1600536809050776
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H2 Cl2 O2 S'
_chemical_formula_moiety         'C4 H2 Cl2 O2 S'
_chemical_formula_sum            'C4 H2 Cl2 O2 S'
_chemical_formula_weight         185.02
_chemical_name_systematic
;
2,5-Dichlorothiophene 1,1-dioxide
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.275(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.588(2)
_cell_length_b                   10.584(3)
_cell_length_c                   8.745(3)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      3.30
_cell_volume                     702.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'GIS (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3352
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.7262
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.6008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                549
_reflns_number_total             622
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fl2274.cif
_cod_data_source_block           I
_cod_original_cell_volume        702.4(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224212
_cod_database_fobs_code          2224212