Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium chloride
Khan, Tuhin; Mishra, Navneet; Mhatre, Darshan S.; Datta, Anindya; Acta Crystallographica Section E 73 (2017) 1143–1147; doi:10.1107/S205698901700977X

data_2242190
_publ_section_title
;
 Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium
 chloride
;
_journal_coeditor_code           YK2108
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1143
_journal_page_last               1147
_journal_paper_doi               10.1107/S205698901700977X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C20 H17 N2 O2 + , Cl -'
_chemical_formula_moiety         'C20 H17 N2 O2 + , Cl -'
_chemical_formula_sum            'C20 H17 Cl N2 O2'
_chemical_formula_weight         352.80
_chemical_name_systematic
;
1-(2-Hydroxybenzyl)-2-(2-hydroxyphenyl)-1<i>H</i>-benzimidazol-3-ium chloride
;
_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   geom
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
_cell_angle_alpha                111.364(4)
_cell_angle_beta                 102.346(3)
_cell_angle_gamma                111.311(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8002(4)
_cell_length_b                   10.6791(5)
_cell_length_c                   10.6986(4)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0820
_cell_measurement_theta_min      2.3100
_cell_volume                     890.75(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8813
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.320
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0483P)^2^+0.2976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2654
_reflns_number_total             3114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2108sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        890.75(7)
_cod_database_code               2242190
_cod_database_fobs_code          2242190
_shelx_hkl_checksum              73592
_shelx_res_checksum              46058