4-(Pyrimidin-2-yl)piperazin-1-ium (<i>E</i>)-3-carboxyprop-2-enoate
Yamuna, Thammarse S.; Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) o702–o703; doi:10.1107/S1600536814011489

data_2239594
_publ_section_title
;
 4-(Pyrimidin-2-yl)piperazin-1-ium (<i>E</i>)-3-carboxyprop-2-enoate
;
_journal_coeditor_code           SU2736
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o702
_journal_page_last               o703
_journal_paper_doi               10.1107/S1600536814011489
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H13 N4 +, C4 H3 O4 -'
_chemical_formula_moiety         'C8 H13 N4 +, C4 H3 O4 -'
_chemical_formula_sum            'C12 H16 N4 O4'
_chemical_formula_weight         280.29
_chemical_name_common
;
4-pyrimidin-2-yl-piperazin-1-ium fumarate
;
_chemical_name_systematic
;
4-(Pyrimidin-2-yl)piperazin-1-ium (<i>E</i>)-3-carboxyprop-2-enoate
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   14.7178(6)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5210
_cell_measurement_theta_min      3.5530
_cell_volume                     1274.76(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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8262
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.139
_diffrn_reflns_theta_min         3.591
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.268
_refine_ls_extinction_coef       0.0012(3)
_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   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0626P)^2^+0.2118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2090
_reflns_number_total             2455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2736sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1274.77(9)
_cod_database_code               2239594
_cod_database_fobs_code          2239594
_shelx_hkl_checksum              85984
_shelx_res_checksum              35073