1-(2-Ammonioethyl)piperazin-1,4-diium dihydrogenophosphate monohydrogenophosphate
Mrad, Mohamed Lahbib; Ferretti, Valeria; Rzaigui, Mohamed; Ben Nasr, Cherif; Acta Crystallographica Section E 68 (2012) o3120–; doi:10.1107/S160053681204189X

data_2236594
_publ_section_title
;
 1-(2-Ammonioethyl)piperazin-1,4-diium dihydrogenophosphate
 monohydrogenophosphate
;
_journal_coeditor_code           RU2043
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3120
_journal_paper_doi               10.1107/S160053681204189X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H18 N3, H P O4 , H2 P O4'
_chemical_formula_moiety         'C6 H18 N3, H O4 P, H2 O4 P'
_chemical_formula_sum            'C6 H21 N3 O8 P2'
_chemical_formula_weight         325.20
_chemical_name_systematic
;
1-(2-Ammonioethyl)piperazin-1,4-diium dihydrogenophosphate
monohydrogenophosphate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9417(2)
_cell_length_b                   11.1054(2)
_cell_length_c                   9.3981(4)
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.0
_cell_volume                     1349.37(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>KappaCCD Server Software</i> (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans 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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6163
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         5.07
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0441P)^2^+0.9354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                3167
_reflns_number_total             3518
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2043.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236594
_cod_database_fobs_code          2236594