2,6-Dichloro-1-[(1<i>E</i>)-2-(phenylsulfonyl)ethenyl]benzene
South, Michael S.; Obiako, Adirika J.; Sykora, Richard E.; Forbes, David C.; Acta Crystallographica Section E 67 (2011) o1055–; doi:10.1107/S1600536811011901

data_2230085
_publ_section_title
;
 2,6-Dichloro-1-[(1<i>E</i>)-2-(phenylsulfonyl)ethenyl]benzene
;
_journal_coeditor_code           NG5134
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1055
_journal_paper_doi               10.1107/S1600536811011901
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H10 Cl2 O2 S'
_chemical_formula_moiety         'C14 H10 Cl2 O2 S'
_chemical_formula_sum            'C14 H10 Cl2 O2 S'
_chemical_formula_weight         313.18
_chemical_name_systematic
;
2,6-Dichloro-1-[(1<i>E</i>)-2-(phenylsulfonyl)ethenyl]benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.639(5)
_cell_angle_beta                 84.976(7)
_cell_angle_gamma                77.497(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5924(6)
_cell_length_b                   8.3060(4)
_cell_length_c                   11.3360(9)
_cell_measurement_reflns_used    2060
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.2947
_cell_measurement_theta_min      3.2282
_cell_volume                     683.49(9)
_computing_cell_refinement
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur E'
_diffrn_measurement_method       '\w scans'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4291
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.215
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                1741
_reflns_number_total             2491
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ng5134.cif
_cod_data_source_block           I
_cod_original_cell_volume        683.49(8)
_cod_database_code               2230085
_cod_database_fobs_code          2230085