4-(Hydrazinecarbonyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
Xie, Zhi-Yuan; Acta Crystallographica Section E 63 (2007) o2956–o2956; doi:10.1107/S1600536807023124

data_2213888
_publ_section_title
;
 4-(Hydrazinecarbonyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate
 monohydrate
;
_journal_coeditor_code           LH2389
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2956
_journal_page_last               o2956
_journal_paper_doi               10.1107/S1600536807023124
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H8 N3 O + , C7 H5 O6 S - , H2 O'
_chemical_formula_moiety         'C6 H8 N3 O + , C7 H5 O6 S - , H2 O'
_chemical_formula_sum            'C13 H15 N3 O8 S'
_chemical_formula_weight         373.34
_chemical_name_systematic
;4-(Hydrazinecarbonyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate
 monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7628(8)
_cell_length_b                   13.0656(8)
_cell_length_c                   16.9752(10)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.82
_cell_volume                     3052.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33729
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0503P)^2^+1.8424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                2727
_reflns_number_total             3747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2389.cif
_cod_data_source_block           I
_cod_database_code               2213888
_cod_database_fobs_code          2213888