2-Nitro-<i>p</i>-phenylene bis(toluenesulfonate)
Ji, Xiujie; Cheng, Bowen; Song, Jun; Liu, Chao; Acta Crystallographica Section E 64 (2008) o1816–; doi:10.1107/S1600536808026573

data_2219357
_publ_section_title
;
 2-Nitro-<i>p</i>-phenylene bis(toluenesulfonate)
;
_journal_coeditor_code           HK2500
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1816
_journal_paper_doi               10.1107/S1600536808026573
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H17 N O8 S2'
_chemical_formula_moiety         'C20 H17 N O8 S2'
_chemical_formula_sum            'C20 H17 N O8 S2'
_chemical_formula_weight         463.49
_chemical_melting_point          415
_chemical_name_systematic
;
2-Nitro-p-phenylene bis(toluenesulfonate)
;
_space_group_IT_number           1
_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                98.323(6)
_cell_angle_beta                 96.180(6)
_cell_angle_gamma                103.915(6)
_cell_formula_units_Z            1
_cell_length_a                   7.926(3)
_cell_length_b                   8.244(3)
_cell_length_c                   8.709(3)
_cell_measurement_reflns_used    1246
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.59
_cell_volume                     540.5(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2693
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details 'Flack (1983), with 315 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.21(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         1918
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+0.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                1717
_reflns_number_total             1918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2500.cif
_cod_data_source_block           I
_cod_database_code               2219357
_cod_database_fobs_code          2219357