Bis(hydrazinium) 4-hydroxy-1-oxo-2<i>H</i>-phthalazine-6,7-dicarboxylate
Benniston, Andrew C.; Yufit, D. S.; Howard, Judith A. K.; Acta Crystallographica Section C 55 (1999) 1535–1536; doi:10.1107/S0108270199007635

data_2008880
_publ_section_title
;
 Bis(hydrazinium)
 4-hydroxy-1-oxo-2<i>H</i>-phthalazine-6,7-dicarboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1535
_journal_page_last               1536
_journal_paper_doi               10.1107/S0108270199007635
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '2N2 H5 1+, C10 H4 N2 O6 2-'
_chemical_formula_moiety         '2N2 H5 1+, C10 H4 N2 O6 2-'
_chemical_formula_sum            'C10 H14 N6 O6'
_chemical_formula_weight         314.27
_chemical_name_systematic
;
 4-Hydroxy-1-oxo-2H-phthalazine-6,7-dicarboxylate bis-hydrazinium
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.300(5)
_cell_length_b                   7.366(2)
_cell_length_c                   14.609(3)
_cell_measurement_reflns_used    606
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      10.2
_cell_volume                     2494.4(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELX97
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.048
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14694
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+1.50P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2443
_reflns_number_total             3496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1312.cif
_cod_data_source_block           cf1312
_cod_original_cell_volume        2494.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008880