1-(3-Carboxybenzyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium nitrate monohydrate
Zhao, Xia Xia; Ma, Jian Ping; Huang, Ru Qi.; Dong, Yu Bin; Acta Crystallographica Section E 63 (2007) o3440–o3440; doi:10.1107/S1600536807025949

data_2214804
_publ_section_title
;
 1-(3-Carboxybenzyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium nitrate
 monohydrate
;
_journal_coeditor_code           NC2033
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3440
_journal_page_last               o3440
_journal_paper_doi               10.1107/S1600536807025949
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 N2 O2 + , N O3 - , H2 O'
_chemical_formula_moiety         'C15 H13 N2 O2 + , N O3 - , H2 O'
_chemical_formula_sum            'C15 H15 N3 O6'
_chemical_formula_weight         333.30
_chemical_name_systematic
;
1-(3-Carboxybenzyl)-1H-benzo[d]imidazol-3-ium nitrate monohydrate
;
_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                80.201(4)
_cell_angle_beta                 87.226(4)
_cell_angle_gamma                89.146(4)
_cell_formula_units_Z            2
_cell_length_a                   7.473(2)
_cell_length_b                   7.974(2)
_cell_length_c                   13.092(4)
_cell_measurement_reflns_used    884
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.543
_cell_measurement_theta_min      2.592
_cell_volume                     767.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3255
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0658
_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^)+(0.072P)^2^+0.234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                1892
_reflns_number_total             2669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2033.cif
_cod_data_source_block           I
_cod_database_code               2214804
_cod_database_fobs_code          2214804