1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate)
Marouani, Houda; Rzaigui, Mohamed; Al-Deyab, Salem S.; Acta Crystallographica Section E 66 (2010) o2613–; doi:10.1107/S1600536810037001

data_2227922
_publ_section_title
;
 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate)
;
_journal_coeditor_code           PV2328
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2613
_journal_paper_doi               10.1107/S1600536810037001
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H16 N2 2+, 2H S O4 -'
_chemical_formula_moiety         'C10 H16 N2 2+, 2(H O4 S -)'
_chemical_formula_sum            'C10 H18 N2 O8 S2'
_chemical_formula_weight         358.38
_chemical_name_systematic
;
1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.535(6)
_cell_length_b                   10.996(2)
_cell_length_c                   7.631(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1449.6(7)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-32 for Windows (Farrugia, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8212
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         7100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0603P)^2^+0.1738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                4535
_reflns_number_total             7100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2328.cif
_cod_data_source_block           I
_cod_original_cell_volume        1449.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227922
_cod_database_fobs_code          2227922