1<i>H</i>-Benzimidazole-2-carboxylic acid monohydrate
Sławomir Krawczyk; Maria Gdaniec; Franciszek Sa̧czewski; Acta Crystallographica Section E 61 (2005) o4185–o4187; doi:10.1107/S1600536805037505

data_2207419
_publ_section_title
;
 1<i>H</i>-Benzimidazole-2-carboxylic acid monohydrate
;
_journal_coeditor_code           AC6222
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4185
_journal_page_last               o4187
_journal_paper_doi               10.1107/S1600536805037505
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C8 H6 N2 O2, H2 O'
_chemical_formula_moiety         'C8 H6 N2 O2, H2 O'
_chemical_formula_sum            'C8 H8 N2 O3'
_chemical_formula_weight         180.16
_chemical_melting_point          442
_chemical_name_systematic
;
Benzimidazole-2-carboxylic acid 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.20(3)
_cell_angle_beta                 87.67(3)
_cell_angle_gamma                88.53(3)
_cell_formula_units_Z            2
_cell_length_a                   4.4080(15)
_cell_length_b                   8.877(3)
_cell_length_c                   10.757(3)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     400.4(2)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and MERCURY
(Version 1.3; Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k geometry'
_diffrn_measurement_method       \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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_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            3051
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0154P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                724
_reflns_number_total             1407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6222.cif
_cod_data_source_block           I
_cod_database_code               2207419