Hydrazine-1,2-diium bis(3-carboxy-4-hydroxybenzenesulfonate) tetrahydrate
Selvaraju, Devipriya; Venkatesh, Ranjithkumar; Sundararajan, Vairam; Acta Crystallographica Section E 67 (2011) o1236–o1237; doi:10.1107/S1600536811014231

data_2230206
_publ_section_title
;
 Hydrazine-1,2-diium bis(3-carboxy-4-hydroxybenzenesulfonate)
 tetrahydrate
;
_journal_coeditor_code           ZQ2096
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1236
_journal_page_last               o1237
_journal_paper_doi               10.1107/S1600536811014231
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'N2 H6 2+ , 2C7 H5 O6 S - , 4H2 O'
_chemical_formula_moiety         'H6 N2 2+, 2(C7 H5 O6 S -), 4(H2 O)'
_chemical_formula_sum            'C14 H24 N2 O16 S2'
_chemical_formula_weight         540.50
_chemical_name_systematic
;
Hydrazine-1,2-diium bis(3-carboxy-4-hydroxybenzenesulfonate) tetrahydrate
;
_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           SHELXL97
_cell_angle_alpha                78.460(3)
_cell_angle_beta                 75.806(3)
_cell_angle_gamma                77.379(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0620(5)
_cell_length_b                   7.2069(4)
_cell_length_c                   11.5995(8)
_cell_measurement_reflns_used    6221
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.5
_cell_volume                     551.77(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2004) and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>, 2002)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9320
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.517
_refine_ls_extinction_coef       1.12(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0407
_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
'w = 1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.1344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2582
_reflns_number_total             2711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2096.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C7 H12 N O8 S'
_cod_original_formula_weight         270.25
_cod_original_formula_moiety         '0.5(H6 N2 2+), C7 H5 O6 S -, 2(H2 O)'
_cod_original_formula_iupac          '0.5N2 H6 2+ , C7 H5 O6 S - , 2H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               2230206
_cod_database_fobs_code          2230206