Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate dihydrate
Ameur, Iness; Abid, Sonia; Al-Deyab, Salem S; Rzaigui, Mohamed; Acta Crystallographica Section E 69 (2013) o1145–o1146; doi:10.1107/S1600536813016759

data_2238200
_publ_section_title
;
 Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium)
 cyclohexaphosphate dihydrate
;
_journal_coeditor_code           JJ2168
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1145
_journal_page_last               o1146
_journal_paper_doi               10.1107/S1600536813016759
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C12 H20 N2 2+, 2H3 O +, P6 O18 6-, 2H2 O'
_chemical_formula_moiety
'2(C12 H20 N2 2+), 2(H3 O +), O18 P6 6-, 2(H2 O)'
_chemical_formula_sum            'C24 H50 N4 O22 P6'
_chemical_formula_weight         932.50
_chemical_name_systematic
;
Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate
dihydrate
;
_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                 114.93(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.630(6)
_cell_length_b                   14.495(4)
_cell_length_c                   17.072(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.47
_cell_measurement_theta_min      9.32
_cell_volume                     1936.6(16)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius MACH-3'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12060
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.8917
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                5475
_reflns_number_total             9442
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2168.cif
_cod_data_source_block           I
_cod_original_cell_volume        1936.6(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238200
_cod_database_fobs_code          2238200