5-Amino-1<i>H</i>-pyrazol-2-ium hydrogen succinate
Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S.; Acta Crystallographica Section E 70 (2014) o221–o222; doi:10.1107/S1600536814001615

data_2239055
_publ_section_title
;
 5-Amino-1<i>H</i>-pyrazol-2-ium hydrogen succinate
;
_journal_coeditor_code           TK5290
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o221
_journal_page_last               o222
_journal_paper_doi               10.1107/S1600536814001615
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C3 H6 N3 +, C4 H5 O4 -'
_chemical_formula_moiety         'C3 H6 N3 +, C4 H5 O4 -'
_chemical_formula_sum            'C7 H11 N3 O4'
_chemical_formula_weight         201.19
_chemical_name_common
;
5-Aminopyrazol-2-ium hydrogen succinate
;
_chemical_name_systematic
;
5-Amino-1<i>H</i>-pyrazol-2-ium 3-carboxypropanoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 108.900(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.525(3)
_cell_length_b                   6.7872(9)
_cell_length_c                   14.564(3)
_cell_measurement_reflns_used    1155
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8865
_cell_measurement_theta_min      3.2122
_cell_volume                     1732.4(5)
_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  'SHELXL-2012 (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 0.996
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5745
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.961
_diffrn_reflns_theta_min         3.219
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1004P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                1925
_reflns_number_total             2922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5290sup1.cif
_cod_data_source_block           I
_cod_database_code               2239055
_cod_database_fobs_code          2239055
_shelx_hkl_checksum              84799
_shelx_res_checksum              1671