1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium monohydrate
Yao, Hong; Xie, Yong-Qiang; Yao, Xiao-Qiang; Yang, Yun-Xia; Zhang, You-Ming; Acta Crystallographica Section E 69 (2013) o546–; doi:10.1107/S1600536813006855

data_2237737
_publ_section_title
;
 1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium
 monohydrate
;
_journal_coeditor_code           XU5687
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o546
_journal_paper_doi               10.1107/S1600536813006855
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H16 N2 O4, H2 O'
_chemical_formula_moiety         'C14 H16 N2 O4, H2 O'
_chemical_formula_sum            'C14 H18 N2 O5'
_chemical_formula_weight         294.30
_chemical_name_systematic
;
1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium
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           SHELXL-97
_cell_angle_alpha                69.905(7)
_cell_angle_beta                 69.096(7)
_cell_angle_gamma                79.082(8)
_cell_formula_units_Z            2
_cell_length_a                   8.286(7)
_cell_length_b                   9.041(8)
_cell_length_c                   10.629(9)
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.103
_cell_measurement_theta_min      2.406
_cell_volume                     696.5(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5039
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0456P)^2^+0.0692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1888
_reflns_number_total             2551
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5687.cif
_cod_data_source_block           I
_cod_original_cell_volume        696.6(10)
_cod_database_code               2237737
_cod_database_fobs_code          2237737