Crystal structure of piperazine-1,4-diium bis(4-aminobenzenesulfonate)
Kumar, K. Sathesh; Ranjith, S.; Sudhakar, S.; Srinivasan, P.; Ponnuswamy, M. N.; Acta Crystallographica Section E 71 (2015) o1084–o1085; doi:10.1107/S2056989015024457

data_2241503
_publ_section_title
;
 Crystal structure of piperazine-1,4-diium bis(4-aminobenzenesulfonate)
;
_journal_coeditor_code           SU5262
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1084
_journal_page_last               o1085
_journal_paper_doi               10.1107/S2056989015024457
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C4 H12 N2 2+, 2C6 H6 N O3 S -'
_chemical_formula_moiety         'C4 H12 N2 2+, 2(C6 H6 N O3 S -)'
_chemical_formula_sum            'C16 H24 N4 O6 S2'
_chemical_formula_weight         432.52
_chemical_name_systematic
;
Piperazine-1,4-diium bis(4-aminobenzenesulfonate)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1709(4)
_cell_length_b                   8.4461(3)
_cell_length_c                   21.5569(9)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      2.8
_cell_volume                     1851.83(12)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'white crystalline'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0332(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0431P)^2^+1.5618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                2130
_reflns_number_total             2731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5262sup1.cif
_cod_data_source_block           I
_cod_database_code               2241503
_cod_database_fobs_code          2241503