4-Iodo-<i>N</i>-(phenylsulfonyl)benzamide hemihydrate
Suchetan, P. A.; Sudha, A. G.; Suresha, E.; Lokanath, N. K.; Naveen, S.; Warad, Ismail; IUCrData 2 (2017) x170149–; doi:10.1107/S2414314617001493

data_1545507
_publ_section_title
;
 4-Iodo-<i>N</i>-(phenylsulfonyl)benzamide hemihydrate
;
_journal_coeditor_code           HB4117
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170149
_journal_paper_doi               10.1107/S2414314617001493
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C13 H10 I N O3 S, 0.5(H2 O)'
_chemical_formula_moiety         'C13 H10 I N O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C13 H11 I N O3.5 S'
_chemical_formula_weight         396.18
_chemical_melting_point          460
_chemical_name_systematic
'4-Iodo-<i>N</i>-(phenylsulfonyl)benzamide hemihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                97.594(2)
_cell_angle_beta                 92.173(2)
_cell_angle_gamma                99.4230(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6311(5)
_cell_length_b                   11.0403(5)
_cell_length_c                   12.0340(6)
_cell_measurement_reflns_used    175
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.5
_cell_measurement_theta_min      3.7
_cell_volume                     1378.59(11)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL2016/4</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2016/4</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14470
_diffrn_reflns_theta_full        64.486
_diffrn_reflns_theta_max         64.486
_diffrn_reflns_theta_min         3.712
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 2
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    19.754
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       Prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0797P)^2^+0.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                4351
_reflns_number_total             4556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4117sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-01-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C13 H10 I N O3 S), H2 O'
_cod_original_formula_iupac      '2C13 H10 I N O3 S, H2 O'
_cod_original_formula_sum        'C26 H22 I2 N2 O7 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     792.37
_cod_database_code               1545507
_cod_database_fobs_code          1545507
_shelx_estimated_absorpt_t_min   0.098
_shelx_estimated_absorpt_t_max   0.301
_shelx_hkl_checksum              49922
_shelx_res_checksum              70351