Crystal structure of 2-methylpiperazine-1,4-diium bis(hydrogen maleate)
Wecharine, Intissar; Valkonen, Arto; Rzaigui, Mohamed; Smirani Sta, Wajda; Acta Crystallographica Section E 71 (2015) o193–o194; doi:10.1107/S2056989015003102

data_2240441
_publ_section_title
;
 Crystal structure of 2-methylpiperazine-1,4-diium bis(hydrogen maleate)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o193
_journal_page_last               o194
_journal_paper_doi               10.1107/S2056989015003102
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H14 N2 2+, 2C4 H3 O4 -'
_chemical_formula_moiety         'C5 H14 N2 2+, 2(C4 H3 O4 -)'
_chemical_formula_sum            'C13 H20 N2 O8'
_chemical_formula_weight         332.31
_chemical_name_common
;
2-Methylpiperazine-1,4-diium bis(hydrogen maleate)
;
_chemical_name_systematic
;
2-Methylpiperazine-1,4-diium bis(<i>cis</i>-3-carboxyprop-2-enoate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                71.692(8)
_cell_angle_beta                 75.572(8)
_cell_angle_gamma                74.303(7)
_cell_formula_units_Z            4
_cell_length_a                   11.4678(9)
_cell_length_b                   11.4919(9)
_cell_length_c                   13.3404(13)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.5400
_cell_measurement_theta_min      2.1650
_cell_volume                     1580.7(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008, 2015) within WinGX (Farrugia,
2012)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device       'Agilent CCD detector'
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10102
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.013
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.2961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                5127
_reflns_number_total             6990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2325sup1.cif
_cod_data_source_block           I
_cod_database_code               2240441
_cod_database_fobs_code          2240441
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              9459
_shelx_res_checksum              58484
_shelxl_version_number           .2013