Crystal structure of 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate.
Abou, Akoun; Coulibali, Siomenan; Kakou-Yao, Rita; Zoueu, T Jérémie; Tenon, A. Jules; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 1356–1359; doi:10.1107/S2056989016013657

data_2311343
_publ_section_title
;
 Crystal structure of
 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium
 chloride monohydrate.
;
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1356
_journal_page_last               1359
_journal_paper_doi               10.1107/S2056989016013657
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C10 H12 N3 O3 S +, Cl -, H2 O'
_chemical_formula_moiety         'C10 H12 N3 O3 S +, Cl -, H2 O'
_chemical_formula_sum            'C10 H14 Cl N3 O4 S'
_chemical_formula_weight         307.75
_chemical_melting_point          425
_chemical_name_systematic
;
3-(2-Hydroxyethyl)-2-methylsulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium
chloride monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.497(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8587(5)
_cell_length_b                   22.1427(8)
_cell_length_c                   7.1657(2)
_cell_measurement_reflns_used    15850
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      4.08
_cell_volume                     1332.98(10)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), publCIF (Westrip, 2010) and
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR94 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.077
_diffrn_reflns_theta_min         4.076
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.237
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015
;
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.4116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                3030
_reflns_number_total             3856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5502sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311343
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              49194
_shelx_res_checksum              19781