1-{(<i>Z</i>)-1-(2,4-Dichlorophenyl)-1-[2-(4-methylphenoxy)ethoxy]prop-1-en-2-yl}-1<i>H</i>-imidazol-3-ium nitrate
Guo, Song; Hu, Yong-hong; Luan, Yuan-yuan; Wang, Lu-lu; Yang, Wen-ge; Acta Crystallographica Section E 69 (2013) o27–; doi:10.1107/S1600536812046181

data_2237207
_publ_section_title
;
 1-{(<i>Z</i>)-1-(2,4-Dichlorophenyl)-1-[2-(4-methylphenoxy)ethoxy]prop-1-en-2-yl}-1<i>H</i>-imidazol-3-ium
 nitrate
;
_journal_coeditor_code           PV2548
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o27
_journal_paper_doi               10.1107/S1600536812046181
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H21 Cl2 N2 O2 +, N O3 -'
_chemical_formula_moiety         'C21 H21 Cl2 N2 O2 +, N O3 -'
_chemical_formula_sum            'C21 H21 Cl2 N3 O5'
_chemical_formula_weight         466.31
_chemical_name_systematic
;
1-{(<i>Z</i>)-1-(2,4-Dichlorophenyl)-1-[2-(4-methylphenoxy)ethoxy]prop-
1-en-2-yl}-1<i>H</i>-imidazol-3-ium nitrate
;
_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                69.05(3)
_cell_angle_beta                 80.59(3)
_cell_angle_gamma                88.75(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5300(19)
_cell_length_b                   9.924(2)
_cell_length_c                   12.449(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1083.9(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4247
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.9054
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0477
_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^)+(0.1000P)^2^+0.2300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                2974
_reflns_number_total             3988
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2548.cif
_cod_data_source_block           I
_cod_original_cell_volume        1083.9(4)
_cod_database_code               2237207
_cod_database_fobs_code          2237207