Hydrazinediium bis(6-carboxypyridazine-3-carboxylate) dihydrate
Wojciech Starosta; Janusz Leciejewicz; Acta Crystallographica Section E 64 (2008) o461–o461; doi:10.1107/S1600536808001037

data_2217399
_publ_section_title
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 Hydrazinediium bis(6-carboxypyridazine-3-carboxylate) dihydrate
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_journal_coeditor_code           AT2534
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o461
_journal_page_last               o461
_journal_paper_doi               10.1107/S1600536808001037
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'N2 H6 2+ , 2C6 H3 N2 O4 - , 2H2 O'
_chemical_formula_moiety         'H6 N2 2+ , 2C6 H3 N2 O4 - , 2H2 O'
_chemical_formula_sum            'C12 H16 N6 O10'
_chemical_formula_weight         404.31
_chemical_name_systematic
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Hydrazinediium bis(6-carboxypyridazine-3-carboxylate) dihydrate
;
_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                102.08(3)
_cell_angle_beta                 93.92(3)
_cell_angle_gamma                107.44(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1727(10)
_cell_length_b                   6.6257(13)
_cell_length_c                   12.271(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     388.45(17)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from \w/2\q'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2512
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        3.72
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3.072
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0396
_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^)+(0.092P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                1431
_reflns_number_total             2279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2534.cif
_cod_data_source_block           I
_cod_original_cell_volume        388.47(17)
_cod_database_code               2217399
_cod_database_fobs_code          2217399