4-(4-Fluorobenzenesulfonamido)phenyl 4-fluorobenzenesulfonate
Al-Najjar, Belal O.; Tengku Muhammad, Tengku Sifzizul; Wahab, Habibah A.; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o1094–; doi:10.1107/S1600536812009877

data_2234220
_publ_section_title
;
 4-(4-Fluorobenzenesulfonamido)phenyl 4-fluorobenzenesulfonate
;
_journal_coeditor_code           HB6664
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1094
_journal_paper_doi               10.1107/S1600536812009877
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H13 F2 N O5 S2'
_chemical_formula_moiety         'C18 H13 F2 N O5 S2'
_chemical_formula_sum            'C18 H13 F2 N O5 S2'
_chemical_formula_weight         425.41
_chemical_name_common
;
4-{[(4-fluorophenyl)sulfonyl]amino}phenyl 4-fluorobenzenesulfonate
;
_chemical_name_systematic
;
4-(4-Fluorobenzenesulfonamido)phenyl 4-fluorobenzenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.96830(10)
_cell_length_b                   11.03230(10)
_cell_length_c                   9.33140(10)
_cell_measurement_reflns_used    7746
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.32
_cell_volume                     901.848(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12757
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0442P)^2^+0.4073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2940
_reflns_number_total             3235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6664.cif
_cod_data_source_block           I
_cod_original_cell_volume        901.848(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234220
_cod_database_fobs_code          2234220