Pyridine-2-carboxamidrazonium hydrogenoxalate
Wang, Min; Hu, Bo; Wang, Xiao-Yan; Wang, Cheng-Gang; Cao, Min-Na; Acta Crystallographica Section E 63 (2007) o3215–o3215; doi:10.1107/S160053680702822X

data_2214184
_publ_section_title
;
 Pyridine-2-carboxamidrazonium hydrogenoxalate
;
_journal_coeditor_code           FB2050
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3215
_journal_page_last               o3215
_journal_paper_doi               10.1107/S160053680702822X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H9 N4 +, C2 H O4 -'
_chemical_formula_moiety         'C6 H9 N4 +, C2 H O4 -'
_chemical_formula_sum            'C8 H10 N4 O4'
_chemical_formula_weight         226.20
_chemical_name_systematic
;
Pyridine-2-carboxamidrazonium hydrogenoxalate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.030(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.634(3)
_cell_length_b                   5.6454(7)
_cell_length_c                   18.337(2)
_cell_measurement_reflns_used    1565
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.95
_cell_volume                     2079.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9695
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0581
_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^)+(0.061P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                1649
_reflns_number_total             2470
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214184
_cod_database_fobs_code          2214184