Crystal structure of 1-(carboxymethyl)-2-methyl-1,3-benzimidazol-3-ium-3-acetate hydrate, [C10H9N2O2][CH3CO2].·.H2O
Ding-Ben Chen; Ling Huang; Hua-Jiang Jiang; Yong-Qiang Lin; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 515–; doi:

data_8102497
_publ_section_title
;
 Crystal structure of
 1-(carboxymethyl)-2-methyl-1,3-benzimidazol-3-ium-3-acetate hydrate,
 [C10H9N2O2][CH3CO2].&#x00B7;.H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C12 H12 N2 O4, H2 O '
_chemical_formula_sum            'C12 H14 N2 O5'
_chemical_formula_weight         266.25
_chemical_name_systematic
; 
1-(carboxymethyl)-2-methyl-1,3-benzimidazol-3-ium-3-
acetate hydrate
;
_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                89.020(2)
_cell_angle_beta                 72.824(2)
_cell_angle_gamma                65.766(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1170(14)
_cell_length_b                   8.8478(15)
_cell_length_c                   9.6745(16)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.90
_cell_volume                     600.98(18)
_computing_cell_refinement       'SAINT-plus (Bruker, 2003)'
_computing_data_collection       'SMART (Burker, 1997-2002)'
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD '
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4716
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL (Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1715
_reflns_number_total             2317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2691.cff
_cod_data_source_block           hl1lt_0m
_cod_original_sg_symbol_Hall     '-P  1'
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               8102497