1<i>H</i>-Pyrazol-2-ium hydrogen oxalate
Yu, Chun-Hua; Zhu, Run-Qiang; Acta Crystallographica Section E 68 (2012) o1911–; doi:10.1107/S1600536812023136

data_2235339
_publ_section_title
;
 1<i>H</i>-Pyrazol-2-ium hydrogen oxalate
;
_journal_coeditor_code           ZS2209
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1911
_journal_paper_doi               10.1107/S1600536812023136
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C3 H5 N2 +, C2 H O4 -'
_chemical_formula_moiety         'C3 H5 N2 +, C2 H O4 -'
_chemical_formula_sum            'C5 H6 N2 O4'
_chemical_formula_weight         158.12
_chemical_name_common            'pyrazolium hydrogen oxalate '
_chemical_name_systematic
;
1<i>H</i>-Pyrazol-2-ium hydrogen oxalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.35(3)
_cell_angle_beta                 97.01(3)
_cell_angle_gamma                93.65(3)
_cell_formula_units_Z            2
_cell_length_a                   3.7286(7)
_cell_length_b                   9.836(2)
_cell_length_c                   10.487(2)
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.35
_cell_volume                     335.92(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3484
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1349P)^2^+0.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2852
_reflns_number_gt                702
_reflns_number_total             1527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2209.cif
_cod_data_source_block           I
_cod_original_cell_volume        335.92(14)
_cod_database_code               2235339
_cod_database_fobs_code          2235339