Mercapto-<i>N</i>-phenylformimidoyl-1-ethyl-3-(2-morpholinoethyl)benzimidazolinium inner salt
Mehmet Akkurt; Selvi Karaca; Hasan Küçükbay; Ülkü Yılmaz; Orhan Büyükgüngör; Acta Crystallographica Section E 61 (2005) o2875–o2877; doi:10.1107/S1600536805024852

data_2206649
_publ_section_title
;Mercapto-<i>N</i>-phenylformimidoyl-1-ethyl-3-(2-morpholinoethyl)benzimidazolinium
 inner salt
;
_journal_coeditor_code           CF6448
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2875
_journal_page_last               o2877
_journal_paper_doi               10.1107/S1600536805024852
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H26 N4 O S'
_chemical_formula_moiety         'C22 H26 N4 O S'
_chemical_formula_sum            'C22 H26 N4 O S'
_chemical_formula_weight         394.54
_chemical_name_common
;
Mercapto-N-phenylformimidoyl-1-ethyl-3-(2-morpholinoethyl)benzimidazoliniuum
inner salt
;
_chemical_name_systematic
;
[1-ethyl-3-(2-morpholinoethyl)benzimidazolio](phenylimino)methanethiolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.927(12)
_cell_angle_beta                 91.443(13)
_cell_angle_gamma                110.871(14)
_cell_formula_units_Z            2
_cell_length_a                   8.9037(16)
_cell_length_b                   9.1916(15)
_cell_length_c                   13.950(2)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.47
_cell_volume                     1016.1(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4337
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0925P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                1957
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6448.cif
_cod_data_source_block           2
_cod_original_cell_volume        1016.2(3)
_cod_database_code               2206649