2-Chloro-<i>N</i>-(4-chloro-3-iodophenyl)-4-(methylsulfonyl)benzamide
Wang, Dao-Cai; Song, Hang; Yang, Chang; Huang, Wen-Cai; Yao, Shun; Acta Crystallographica Section E 68 (2012) o189–; doi:10.1107/S1600536811053633

data_2233303
_publ_section_title
;
 2-Chloro-<i>N</i>-(4-chloro-3-iodophenyl)-4-(methylsulfonyl)benzamide
;
_journal_coeditor_code           TK5034
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o189
_journal_paper_doi               10.1107/S1600536811053633
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H10 Cl2 I N O3 S'
_chemical_formula_moiety         'C14 H10 Cl2 I N O3 S'
_chemical_formula_sum            'C14 H10 Cl2 I N O3 S'
_chemical_formula_weight         470.09
_chemical_name_systematic
;
2-Chloro-<i>N</i>-(4-chloro-3-iodophenyl)-4-(methylsulfonyl)benzamide
;
_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                103.862(5)
_cell_angle_beta                 96.452(5)
_cell_angle_gamma                114.949(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8694(6)
_cell_length_b                   10.3837(8)
_cell_length_c                   10.4288(5)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    290(4)
_cell_measurement_theta_max      26.3221
_cell_measurement_theta_min      2.9082
_cell_volume                     820.25(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(4)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6770
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.4057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2957
_reflns_number_total             3323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5034.cif
_cod_data_source_block           I
_cod_original_cell_volume        820.25(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2233303
_cod_database_fobs_code          2233303