2,4-Dichlorophenyl 4-bromobenzenesulfonate
Vembu, Nagarajan; Fronczek, Frank R.; Acta Crystallographica Section E 65 (2009) o2841–; doi:10.1107/S1600536809042950

data_2223956
_publ_section_title
;
 2,4-Dichlorophenyl 4-bromobenzenesulfonate
;
_journal_coeditor_code           OM2286
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2841
_journal_paper_doi               10.1107/S1600536809042950
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H7 Br Cl2 O3 S'
_chemical_formula_moiety         'C12 H7 Br Cl2 O3 S'
_chemical_formula_sum            'C12 H7 Br Cl2 O3 S'
_chemical_formula_weight         382.05
_chemical_melting_point          398
_chemical_name_systematic
;
2,4-Dichlorophenyl 4-bromobenzenesulfonate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.737(8)
_cell_angle_beta                 98.645(7)
_cell_angle_gamma                96.231(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2955(10)
_cell_length_b                   8.3955(11)
_cell_length_c                   11.1251(15)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      2.5
_cell_volume                     664.98(16)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with Oxford Cryostream'
_diffrn_measurement_method       '\w scans with \k offsets'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.54
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.648
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0284P)^2^+0.6284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                4091
_reflns_number_total             4745
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            om2286.cif
_cod_data_source_block           I
_cod_original_cell_volume        664.98(15)
_cod_database_code               2223956
_cod_database_fobs_code          2223956