Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate
Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher; Acta Crystallographica Section E 77 (2021) 34–41; doi:10.1107/S2056989020015959

data_2243700
_publ_section_title
;
 Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and
 an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate
;
_journal_coeditor_code           DX2033
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              34
_journal_page_last               41
_journal_paper_doi               10.1107/S2056989020015959
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C7 H3 N2 O6 +, C3 H6 N3 -, H2 O'
_chemical_formula_moiety         'C7 H3 N2 O6 +, C3 H6 N3 -, H2 O'
_chemical_formula_sum            'C10 H11 N5 O7'
_chemical_formula_weight         313.24
_chemical_name_systematic
;
3-Amino-1<i>H</i>-pyrazol-2-ium 3,5-dinitrobenzoate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                79.424(9)
_cell_angle_beta                 85.583(9)
_cell_angle_gamma                75.586(9)
_cell_formula_units_Z            2
_cell_length_a                   6.6864(7)
_cell_length_b                   8.1857(9)
_cell_length_c                   12.6490(10)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.808
_cell_measurement_theta_min      2.607
_cell_volume                     658.78(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Sapphire CCD
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4597
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.607
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0501P)^2^+0.2176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2093
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2033sup1.cif
_cod_data_source_block           I
_cod_database_code               2243700
_cod_database_fobs_code          2243700
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              55737
_shelx_res_checksum              97849
_shelxl_version_number           2.014