1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride dimethylformamide monosolvate
Lee, Hon Man; Zeng, Jing-Yao; Acta Crystallographica Section E 68 (2012) o3286–; doi:10.1107/S1600536812045059

data_2237100
_publ_section_title
;
 1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride
 dimethylformamide monosolvate
;
_journal_coeditor_code           ZS2241
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3286
_journal_paper_doi               10.1107/S1600536812045059
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 N4 O2 +, Cl -, C3 H7 N O'
_chemical_formula_moiety         'C19 H19 N4 O2 +, Cl -, C3 H7 N O'
_chemical_formula_sum            'C22 H26 Cl N5 O3'
_chemical_formula_weight         443.93
_chemical_name_systematic
;
1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride
dimethylformamide monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.119(3)
_cell_angle_beta                 96.342(3)
_cell_angle_gamma                107.224(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2352(5)
_cell_length_b                   9.9907(5)
_cell_length_c                   14.0805(7)
_cell_measurement_reflns_used    6152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     1141.05(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13404
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.3283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                4849
_reflns_number_total             5676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2241.cif
_cod_data_source_block           I
_cod_database_code               2237100
_cod_database_fobs_code          2237100