Crystal structures of 4-(pyrimidin-2-yl)piperazin-1-ium chloride and 4-(pyrimidin-2-yl)piperazin-1-ium nitrate
Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Anderson, Brian J.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) 203–206; doi:10.1107/S1600536814020169

data_2239995
_publ_section_title
;
 Crystal structures of 4-(pyrimidin-2-yl)piperazin-1-ium chloride and
 4-(pyrimidin-2-yl)piperazin-1-ium nitrate
;
_journal_coeditor_code           HB7279
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              203
_journal_page_last               206
_journal_paper_doi               10.1107/S1600536814020169
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H13 N4 +, N O3 -'
_chemical_formula_moiety         'C8 H13 N4 +, N O3 -'
_chemical_formula_sum            'C8 H13 N5 O3'
_chemical_formula_weight         227.23
_chemical_name_systematic
;
4-(Pyrimidin-2-yl)piperazin-1-ium nitrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 107.341(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5272(6)
_cell_length_b                   7.2230(3)
_cell_length_c                   14.1575(7)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.36
_cell_measurement_theta_min      6.18
_cell_volume                     1027.58(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Agilent Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6218
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.040
_diffrn_reflns_theta_min         4.400
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       irregular
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.0099(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0789P)^2^+0.9595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                1752
_reflns_number_total             1960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7279sup1.cif
_cod_data_source_block           II
_cod_database_code               2239995
_cod_database_fobs_code          2239995
_shelx_hkl_checksum              22249
_shelx_res_checksum              9373