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_2239994
_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 +, Cl -'
_chemical_formula_moiety         'C8 H13 N4 +, Cl -'
_chemical_formula_sum            'C8 H13 Cl N4'
_chemical_formula_weight         200.67
_chemical_name_systematic
;
4-(Pyrimidin-2-yl)piperazin-1-ium chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.84764(17)
_cell_length_b                   7.27667(18)
_cell_length_c                   19.1751(5)
_cell_measurement_reflns_used    2676
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.47
_cell_measurement_theta_min      4.62
_cell_volume                     955.46(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0449
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5514
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.443
_diffrn_reflns_theta_min         4.612
_exptl_absorpt_coefficient_mu    3.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       irregular
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.196
_refine_ls_abs_structure_details
;
Flack x determined using 687 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.056(15)
_refine_ls_extinction_coef       0.0073(13)
_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   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0504P)^2^+0.1163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                1761
_reflns_number_total             1841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7279sup1.cif
_cod_data_source_block           I
_cod_database_code               2239994
_cod_database_fobs_code          2239994
_shelx_hkl_checksum              61027
_shelx_res_checksum              38826