data_2200700
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1258
_journal_page_last  o1260
_publ_section_title
;
2-Dihydroxymethyl-3H-benzoimidazol-1-ium chloride monohydrate
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Hill, Stuart J.'
  'Hubberstey, Peter'
_chemical_name_common
;
1H-Benzimidazole-2-methanediol monohydrochloride monohydrate
;
_chemical_formula_moiety  'C8 H9 N2 O2 1+, Cl 1-, H2 O'
_chemical_formula_sum  'C8 H11 Cl N2 O3'
_chemical_formula_iupac  'C8 H9 N2 O2 1+, Cl 1-, H2 O'
_chemical_formula_weight  218.64
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.513(4)
_cell_length_b  4.977(3)
_cell_length_c  16.388(9)
_cell_angle_alpha  90.00
_cell_angle_beta  103.38(6)
_cell_angle_gamma  90.00
_cell_volume  992.9(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.463
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1  .28249(5)  .80898(12)  .96645(4)  .02668(19) Uani d . 1 . . Cl
  O1  .25808(15)  .3143(4)  .84544(11)  .0294(4) Uani d D 1 . . O
  H11  .258(3)  .433(4)  .8807(14)  .044 Uiso d D 1 . . H
  H12  .258(3)  .171(3)  .8707(16)  .044 Uiso d D 1 . . H
  N1  .69793(16)  .7279(4)  .90177(12)  .0217(4) Uani d D 1 . . N
  H1  .690(2)  .856(4)  .9365(13)  .026 Uiso d D 1 . . H
  C2  .61967(18)  .5670(5)  .86111(14)  .0206(5) Uani d . 1 . . C
  C21  .50278(18)  .5737(5)  .87029(15)  .0228(5) Uani d . 1 . . C
  H21  .4951  .4582  .9170  .027 Uiso calc R 1 . . H
  O211  .48246(14)  .8408(4)  .88820(12)  .0339(5) Uani d D 1 . . O
  H211  .4298(18)  .828(7)  .9098(19)  .051 Uiso d D 1 . . H
  O212  .43511(13)  .4791(3)  .79537(10)  .0235(4) Uani d D 1 . . O
  H212  .3827(16)  .405(6)  .8075(18)  .035 Uiso d D 1 . . H
  N3  .66070(15)  .3899(4)  .81622(12)  .0207(4) Uani d D 1 . . N
  H3  .6232(18)  .267(4)  .7831(14)  .025 Uiso d D 1 . . H
  C4  .77345(18)  .4340(5)  .82920(14)  .0213(5) Uani d . 1 . . C
  C5  .85463(19)  .3080(5)  .79801(15)  .0264(5) Uani d . 1 . . C
  H5  .8388  .1666  .7600  .032 Uiso calc R 1 . . H
  C6  .9600(2)  .4041(6)  .82642(16)  .0310(6) Uani d . 1 . . C
  H6 1.0169  .3239  .8075  .037 Uiso calc R 1 . . H
  C7  .9840(2)  .6184(6)  .88284(17)  .0326(6) Uani d . 1 . . C
  H7 1.0564  .6762  .9004  .039 Uiso calc R 1 . . H
  C8  .9032(2)  .7463(5)  .91312(16)  .0287(6) Uani d . 1 . . C
  H8  .9190  .8893  .9505  .034 Uiso calc R 1 . . H
  C9  .79728(18)  .6493(5)  .88453(14)  .0208(5) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cl1  .0323(3)  .0220(3)  .0277(3)  -.0022(2)  .0110(2)  -.0041(2)
  O1  .0351(10)  .0228(10)  .0319(10)  -.0030(8)  .0108(8)  -.0017(8)
  N1  .0235(10)  .0196(10)  .0221(10)  .0008(8)  .0057(8)  -.0031(8)
  C2  .0229(11)  .0195(12)  .0188(11)  .0017(10)  .0033(9)  .0030(10)
  C21  .0219(12)  .0233(13)  .0235(12)  .0020(10)  .0057(9)  -.0004(10)
  O211  .0270(9)  .0285(10)  .0498(12)  .0024(8)  .0164(8)  -.0109(9)
  O212  .0204(8)  .0254(9)  .0242(8)  -.0030(7)  .0042(7)  .0020(7)
  N3  .0190(10)  .0199(10)  .0219(10)  -.0004(8)  .0022(8)  -.0032(8)
  C4  .0206(11)  .0221(12)  .0211(11)  .0011(10)  .0043(9)  .0035(10)
  C5  .0288(12)  .0255(13)  .0261(12)  .0034(11)  .0089(10)  .0000(11)
  C6  .0241(12)  .0364(15)  .0349(14)  .0042(11)  .0118(10)  .0039(12)
  C7  .0214(12)  .0370(15)  .0386(15)  -.0051(11)  .0053(10)  .0029(12)
  C8  .0272(12)  .0274(14)  .0299(13)  -.0060(11)  .0032(10)  -.0011(11)
  C9  .0217(11)  .0188(12)  .0219(11)  .0016(10)  .0052(9)  .0038(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C2 . 1.320(3) ?
  N1 C9 . 1.393(3) ?
  C2 N3 . 1.325(3) ?
  C2 C21 . 1.505(3) ?
  C21 O211 . 1.398(3) ?
  C21 O212 . 1.402(3) ?
  N3 C4 . 1.395(3) ?
  C4 C5 . 1.388(3) ?
  C4 C9 . 1.391(3) ?
  C5 C6 . 1.378(4) ?
  C6 C7 . 1.398(4) ?
  C7 C8 . 1.380(4) ?
  C8 C9 . 1.387(3) ?
  O1 H11 .  .827(10) ?
  O1 H12 .  .826(10) ?
  N1 H1 .  .876(10) ?
  C21 H21 .  .9800 ?
  O211 H211 .  .819(10) ?
  O212 H212 .  .817(10) ?
  N3 H3 .  .879(10) ?
  C5 H5 .  .9300 ?
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 H8 .  .9300 ?