4-Chloro-<i>N</i>-(4-chlorophenylsulfonyl)-<i>N</i>-(3-oxo-2,3-dihydro-1,2-benzisothiazol-2-yl)benzenesulfonamide
Rizzoli, Corrado; Vicini, Paola; Incerti, Matteo; Acta Crystallographica Section E 65 (2009) o416–o417; doi:10.1107/S1600536809003195

data_2220868
_publ_section_title
4-Chloro-<i>N</i>-(4-chlorophenylsulfonyl)-<i>N</i>-(3-oxo-2,3-dihydro-1,2-benzisothiazol-2-yl)benzenesulfonamide
_journal_coeditor_code           LH2763
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o416
_journal_page_last               o417
_journal_paper_doi               10.1107/S1600536809003195
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H12 Cl2 N2 O5 S3'
_chemical_formula_moiety         'C19 H12 Cl2 N2 O5 S3'
_chemical_formula_sum            'C19 H12 Cl2 N2 O5 S3'
_chemical_formula_weight         515.39
_chemical_name_systematic
4-Chloro-<i>N</i>-(4-chlorophenylsulfonyl)-<i>N</i>-(3-oxo-2,3-dihydro-1,2-benzisothiazol-2-yl)benzenesulfonamide
_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
_cell_angle_alpha                102.719(2)
_cell_angle_beta                 94.385(3)
_cell_angle_gamma                105.598(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5358(12)
_cell_length_b                   10.7757(14)
_cell_length_c                   11.0393(14)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      47.80
_cell_measurement_theta_min      4.82
_cell_volume                     1054.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and SCHAKAL (Keller, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART 1000 CCD area-detector'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10953
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2267
_reflns_number_total             3930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2763.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220868
_cod_database_fobs_code          2220868