Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate.
Benahsene, Amani Hind; Bendjeddou, Lamia; Merazig, Hocine; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1721–1725; doi:10.1107/S2056989017014803

data_2311486
_publ_section_title
;
 Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate
 monohydrate.
;
_journal_coeditor_code           ZS2390
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1721
_journal_page_last               1725
_journal_paper_doi               10.1107/S2056989017014803
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H14 N2 O2 S 2+, 2N O3 -, 0.5H2 O'
_chemical_formula_moiety         'C12 H14 N2 O2 S 2+, 2(N O3 -), 0.5(H2 O)'
_chemical_formula_structural     'C12 H15 N4 O8.5 S'
_chemical_formula_sum            'C12 H15 N8 O8.5 S'
_chemical_formula_weight         383.34
_chemical_name_common
'bis(4-4'-diammonio-diphenyl)sulfone tetra(nitrate) monohydrate'
_chemical_name_systematic
;
Bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine-INITIALISE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.366(5)
_cell_length_b                   15.203(5)
_cell_length_c                   23.070(5)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.8
_cell_volume                     3285(2)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2006) and <i>POVRay</i>
(Persistence of Vision, 2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Bruker 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  0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22152
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.8
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.294
_refine_ls_abs_structure_details
;
(Flack, 1983), 4494 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1089P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                5434
_reflns_number_total             9858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2390sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3285.1(2)
_cod_original_formula_moiety     '2(C12 H14 N2 O2 S 2+), 4(N O3 -), H2 O'
_cod_original_formula_iupac      '2C12 H14 N2 O2 S 2+, 4N O3 -, H2 O'
_cod_original_formula_sum        'C24 H30 N8 O17 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     766.68
_cod_database_code               2311486