Crystal structure and Hirshfeld surface analysis and of 2-ammoniumylmethyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
Sen, Pinar; Kansiz, Sevgi; Dege, Necmi; Yildiz, S. Zeki; Tsapyuk, Galyna G.; Acta Crystallographica Section E 74 (2018) 1517–1520; doi:10.1107/S205698901801335X

data_2242659
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis and of
 2-ammoniumylmethyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
;
_journal_coeditor_code           XU5941
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1517
_journal_page_last               1520
_journal_paper_doi               10.1107/S205698901801335X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H11 N3 +, 2Cl -, H2 O, '
_chemical_formula_moiety         'C8 H11 N3, Cl2, H2 O, '
_chemical_formula_sum            'C8 H13 Cl2 N3 O'
_chemical_formula_weight         238.11
_chemical_name_systematic
;
2-Ammoniumylmethyl-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                99.859(5)
_cell_angle_beta                 90.647(5)
_cell_angle_gamma                90.247(5)
_cell_formula_units_Z            6
_cell_length_a                   6.9340(4)
_cell_length_b                   12.1198(7)
_cell_length_c                   19.2128(11)
_cell_measurement_reflns_used    18110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      1.71
_cell_volume                     1590.64(16)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
WinGX (Farrugia, 2012)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.705
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.503
_exptl_crystal_size_min          0.460
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.278
_refine_ls_extinction_coef       0.0327(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2017/1 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                5000
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5941sup1.cif
_cod_data_source_block           I
_cod_database_code               2242659
_cod_database_fobs_code          2242659
_shelx_hkl_checksum              99132
_shelx_res_checksum              88926