2-Dihydroxymethyl-3<i>H</i>-benzoimidazol-1-ium chloride monohydrate
Blake, Alexander J.; Hill, Stuart J.; Hubberstey, Peter; Acta Crystallographica Section E 57 (2001) o1258–o1260; doi:10.1107/S1600536801020074

data_2200700
_publ_section_title
;
 2-Dihydroxymethyl-3<i>H</i>-benzoimidazol-1-ium chloride monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1258
_journal_page_last               o1260
_journal_paper_doi               10.1107/S1600536801020074
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H9 N2 O2 1+, Cl 1-, H2 O'
_chemical_formula_moiety         'C8 H9 N2 O2 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C8 H11 Cl N2 O3'
_chemical_formula_weight         218.64
_chemical_name_common
;
1H-Benzimidazole-2-methanediol monohydrochloride monohydrate
;
_chemical_name_systematic
;
1H-Benzimidazole-2-methanediol monohydrochloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.38(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.513(4)
_cell_length_b                   4.977(3)
_cell_length_c                   16.388(9)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      13.3
_cell_volume                     992.9(9)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1724
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .368
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .19
_refine_diff_density_max         .24
_refine_diff_density_min         -.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.038P)^2^+0.848P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                1470
_reflns_number_total             1724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6106.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200700
_cod_database_fobs_code          2200700