2-Ammonio-3-carboxy-5-nitrobenzoate monohydrate
Liu, T.; Zhu, J. Y.; Acta Crystallographica Section E 63 (2007) o4267–; doi:10.1107/S1600536807048477

data_2215724
_publ_section_title
;
 2-Ammonio-3-carboxy-5-nitrobenzoate monohydrate
;
_journal_coeditor_code           AT2415
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4267
_journal_paper_doi               10.1107/S1600536807048477
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H6 N2 O6, H2 O'
_chemical_formula_moiety         'C8 H6 N2 O6, H2 O'
_chemical_formula_sum            'C8 H8 N2 O7'
_chemical_formula_weight         244.16
_chemical_name_systematic
;
2-Ammonio-3-carboxy-5-nitrobenzoate monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.11(2)
_cell_length_b                   6.5742(16)
_cell_length_c                   12.221(2)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.804
_cell_measurement_theta_min      2.789
_cell_volume                     1870.5(16)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6078
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.335
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0507
_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^)+(0.095P)^2^+0.002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                965
_reflns_number_total             1881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2415.cif
_cod_data_source_block           I
_cod_original_cell_volume        1870.6(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215724
_cod_database_fobs_code          2215724