Triethylammonium 4-(3,5-dinitrobenzamido)-<i>N</i>-(3,5-dinitrobenzoyl)benzenesulfonamidate
Waris, Ghulam; Siddiqi, Humaira Masood; Flörke, Ulrich; Hussain, Rizwan; Butt, M. Saeed; Acta Crystallographica Section E 69 (2013) o97–; doi:10.1107/S1600536812050180

data_2237209
_publ_section_title
;
 Triethylammonium
 4-(3,5-dinitrobenzamido)-<i>N</i>-(3,5-dinitrobenzoyl)benzenesulfonamidate
;
_journal_coeditor_code           PV2607
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o97
_journal_paper_doi               10.1107/S1600536812050180
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H16 N +, C20 H11 N6 O12 S -'
_chemical_formula_moiety         'C6 H16 N +, C20 H11 N6 O12 S -'
_chemical_formula_sum            'C26 H27 N7 O12 S'
_chemical_formula_weight         661.61
_chemical_name_systematic
;
Triethylammonium
4-(3,5-dinitrobenzamido)-<i>N</i>-(3,5-dinitrobenzoyl)benzenesulfonamidate
;
_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                98.854(3)
_cell_angle_beta                 105.147(3)
_cell_angle_gamma                105.494(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1046(12)
_cell_length_b                   13.2050(18)
_cell_length_c                   13.3427(18)
_cell_measurement_reflns_used    2907
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.44
_cell_volume                     1448.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13859
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.63
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                4652
_reflns_number_total             6875
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2607.cif
_cod_data_source_block           I
_cod_database_code               2237209
_cod_database_fobs_code          2237209