Piperazine-1,4-diium bis(3-carboxy-2,3-dihydroxypropanoate)
Asserar, Fatima; Guenoun, Farhate; Sekkat, Chakib; Labrim, Hicham; Marah, Hamid; Zouihri, Hafid; Yamni, Khalid; IUCrData 2 (2017) x170249–; doi:10.1107/S2414314617002498

data_1545497
_publ_section_title
;
 Piperazine-1,4-diium bis(3-carboxy-2,3-dihydroxypropanoate)
;
_journal_coeditor_code           BT4039
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170249
_journal_paper_doi               10.1107/S2414314617002498
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '0.5C4 H12 N2 2+, C4 H5 O6 -'
_chemical_formula_moiety         '0.5(C4 H12 N2 2+), C4 H5 O6 -'
_chemical_formula_sum            'C6 H11 N O6'
_chemical_formula_weight         193.16
_chemical_name_systematic
;
Piperazine-1,4-diium bis(3-carboxy-2,3-dihydroxypropanoate)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.54460(10)
_cell_length_b                   7.54460(10)
_cell_length_c                   27.6498(5)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      1.6
_cell_volume                     1573.85(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            45806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         48.765
_diffrn_reflns_theta_min         3.076
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.222
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2104 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.17(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                6025
_reflns_number_total             7781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4039sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1573.85(5)
_cod_database_code               1545497
_cod_database_fobs_code          1545497
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.521
_shelx_hkl_checksum              4742
_shelx_res_checksum              16304