4-(4-Aminophenylsulfonyl)aniline‒1,3,5-trinitrobenzene (1/2)
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 68 (2012) o494–; doi:10.1107/S1600536812001742

data_2233592
_publ_section_title
;
 4-(4-Aminophenylsulfonyl)aniline--1,3,5-trinitrobenzene (1/2)
;
_journal_coeditor_code           PV2497
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o494
_journal_paper_doi               10.1107/S1600536812001742
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H12 N2 O2 S, 2C6 H3 N3 O6'
_chemical_formula_moiety         'C12 H12 N2 O2 S, 2(C6 H3 N3 O6)'
_chemical_formula_sum            'C24 H18 N8 O14 S'
_chemical_formula_weight         674.52
_chemical_melting_point_gt       414
_chemical_name_common            'dapsone-1,3,5-trinitrobenzene 1:2 adduct'
_chemical_name_systematic
;
4-(4-Aminophenylsulfonyl)aniline--1,3,5-trinitrobenzene (1/2)
;
_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                83.577(2)
_cell_angle_beta                 87.539(2)
_cell_angle_gamma                88.237(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3196(2)
_cell_length_b                   18.3524(5)
_cell_length_c                   18.6285(5)
_cell_measurement_reflns_used    10417
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      3.22
_cell_volume                     2822.86(13)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S Ultra CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34593
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         11078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                6613
_reflns_number_total             11078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2497.cif
_cod_data_source_block           I
_cod_database_code               2233592
_cod_database_fobs_code          2233592