1-[2-(5-Nitro-1<i>H</i>-benzimidazol-1-yl)ethyl]morpholinium chloride
Mehmet Akkurt; Sevim Türktekin; Hasan Küçükbay; Ülkü Yılmaz; Orhan Büyükgüngör; Acta Crystallographica Section E 61 (2005) o166–o168; doi:10.1107/S1600536804033240

data_2204926
_publ_section_title
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 1-[2-(5-Nitro-1<i>H</i>-benzimidazol-1-yl)ethyl]morpholinium chloride
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o166
_journal_page_last               o168
_journal_paper_doi               10.1107/S1600536804033240
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H17 N4 O3 +, Cl -'
_chemical_formula_moiety         'C13 H17 N4 O3 +, Cl -'
_chemical_formula_sum            'C13 H17 Cl N4 O3'
_chemical_formula_weight         312.76
_chemical_name_systematic
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1-[2-(5-Nitrobenzimidazol-1-yl)ethyl]morpholinium chloride
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_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                83.607(6)
_cell_angle_beta                 80.386(6)
_cell_angle_gamma                89.477(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0522(5)
_cell_length_b                   9.9537(8)
_cell_length_c                   9.9895(7)
_cell_measurement_reflns_used    23590
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.76
_cell_volume                     687.04(9)
_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 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14617
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0336P)^2^+0.269P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3381
_reflns_number_total             3692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6336.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2204926