<i>trans</i>-2,5-Dimethylpiperazine-1,4-diium bis(perchlorate) dihydrate: crystal structure and Hirshfeld surface analysis
Ben Mleh, Cherifa; Roisnel, Thierry; Marouani, Houda; Acta Crystallographica Section E 72 (2016) 593–596; doi:10.1107/S205698901600520X

data_2241624
_publ_section_title
;
 <i>trans</i>-2,5-Dimethylpiperazine-1,4-diium bis(perchlorate) dihydrate:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7574
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              593
_journal_page_last               596
_journal_paper_doi               10.1107/S205698901600520X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H16 N2 2+, 2Cl O4 -, 2H2 O'
_chemical_formula_moiety         'C6 H16 N2, 2(Cl O4), 2(H2 O) '
_chemical_formula_sum            'C6 H20 Cl2 N2 O10'
_chemical_formula_weight         351.14
_chemical_name_systematic
;
<i>trans</i>-2,5-Dimethylpiperazine-1,4-diium bis(perchlorate) dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 128.7510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8603(8)
_cell_length_b                   7.2655(3)
_cell_length_c                   14.4534(6)
_cell_measurement_reflns_used    7552
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.10
_cell_volume                     1380.78(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.098
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1557
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0308P)^2^+1.9533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1457
_reflns_number_total             1557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7574sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1380.78(10)
_cod_database_code               2241624
_cod_database_fobs_code          2241624