1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride acetonitrile monosolvate
Liao, Chuang-Yi; Lee, Hon Man; Acta Crystallographica Section E 67 (2011) o3362–; doi:10.1107/S1600536811048410

data_2232998
_publ_section_title
;
 1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride
 acetonitrile monosolvate
;
_journal_coeditor_code           WN2459
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3362
_journal_paper_doi               10.1107/S1600536811048410
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H19 N4 O2 +, Cl -, C2 H3 N'
_chemical_formula_moiety         'C19 H19 N4 O2 +, Cl -, C2 H3 N'
_chemical_formula_sum            'C21 H22 Cl N5 O2'
_chemical_formula_weight         411.89
_chemical_name_systematic
;
1,3-Bis(2-anilino-2-oxoethyl)-1<i>H</i>-imidazol-3-ium chloride acetonitrile
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                91.842(4)
_cell_angle_beta                 95.492(4)
_cell_angle_gamma                108.096(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7801(6)
_cell_length_b                   10.4544(6)
_cell_length_c                   12.1998(7)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.5
_cell_volume                     1057.28(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13815
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.3770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3597
_reflns_number_total             5067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2459.cif
_cod_data_source_block           I
_cod_original_cell_volume        1057.28(11)
_cod_database_code               2232998
_cod_database_fobs_code          2232998