Pyridazine-3,6-dicarboxylic acid monohydrate
Starosta Wojciech; Leciejewicz Janusz; Acta Crystallographica Section E 60 (2004) o2219–o2220; doi:10.1107/S1600536804027527

data_2204732
_publ_section_title
;
 Pyridazine-3,6-dicarboxylic acid monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2219
_journal_page_last               o2220
_journal_paper_doi               10.1107/S1600536804027527
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H4 N2 O4, H2 O'
_chemical_formula_moiety         'C6 H4 N2 O4, H2 O'
_chemical_formula_sum            'C6 H6 N2 O5'
_chemical_formula_weight         186.13
_chemical_name_common            'pyridazinic dicarboxylic acid'
_chemical_name_systematic
;
pyridazine-3,6-dicarboxylic acid monohydrate
;
_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                80.30(3)
_cell_angle_beta                 77.48(3)
_cell_angle_gamma                70.66(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9630(14)
_cell_length_b                   7.2888(15)
_cell_length_c                   8.0319(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     373.41(15)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2000)'
_computing_molecular_graphics    'XP (Siemens, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       \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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1854
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0.80
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0461
_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^)+(0.1105P)^2^+0.0069P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                1533
_reflns_number_total             1725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6293.cif
_cod_data_source_block           I
_cod_database_code               2204732
_cod_database_fobs_code          2204732