<i>trans</i>-2,5-Dimethylpiperazine-1,4-diium dinitrate
Gatfaoui, Sofian; Roisnel, Thierry; Dhaouadi, Hassouna; Marouani, Houda; Acta Crystallographica Section E 70 (2014) o725–; doi:10.1107/S1600536814012100

data_2239620
_publ_section_title
;
 <i>trans</i>-2,5-Dimethylpiperazine-1,4-diium dinitrate
;
_journal_coeditor_code           BG2529
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o725
_journal_paper_doi               10.1107/S1600536814012100
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H16 N2 2+, 2N O3 -'
_chemical_formula_moiety         'C6 H16 N2 2+, 2(N O3 -)'
_chemical_formula_sum            'C6 H16 N4 O6'
_chemical_formula_weight         240.23
_chemical_name_systematic
;
<i>trans</i>-2,5-Dimethylpiperazine-1,4-diium dinitrate
;
_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                 116.149(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0357(8)
_cell_length_b                   10.0277(10)
_cell_length_c                   8.3112(8)
_cell_measurement_reflns_used    2153
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      3.4
_cell_volume                     526.36(10)
_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) and DIAMOND (Brandenburg & Putz
2005)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4126
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0438P)^2^+0.1423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1059
_reflns_number_total             1195
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2529sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        526.36(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239620
_cod_database_fobs_code          2239620