3-Carboxypyridinium ammonium sulfate sulfamic acid solvate
S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 62 (2006) o4219–o4221; doi:10.1107/S1600536806034155

data_2210734
_publ_section_title
;
 3-Carboxypyridinium ammonium sulfate sulfamic acid solvate
;
_journal_coeditor_code           OB2048
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4219
_journal_page_last               o4221
_journal_paper_doi               10.1107/S1600536806034155
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H6 N O2 +, N H4 +, S O4 2-, N H3 S O3'
_chemical_formula_moiety         'C6 H6 N O2 +, N H4 +, S O4 2-, N H3 S O3'
_chemical_formula_sum            'C6 H13 N3 O9 S2'
_chemical_formula_weight         335.31
_chemical_name_systematic
;
3-Carboxypyridinium ammonium sulfate sulfamic acid solvate
;
_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                89.291(9)
_cell_angle_beta                 82.863(11)
_cell_angle_gamma                84.845(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1301(4)
_cell_length_b                   7.4212(3)
_cell_length_c                   12.5334(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.30
_cell_measurement_theta_min      9.89
_cell_volume                     655.39(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'SHELXTL/PC, MERCURY (Macrae <i>et al.</i>,  2006) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  MACH3-Nonius
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2905
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      1.68
_exptl_crystal_density_method
'flotation in a mixture of xylene and bromoform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0802P)^2^+0.8693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2068
_reflns_number_total             2300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2048.cif
_cod_data_source_block           I
_cod_database_code               2210734
_cod_database_fobs_code          2210734