1-{(<i>Z</i>)-1-[3-(4-Bromophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate
Shen, Fei; Guo, Song; Luan, Yuan-yuan; Wang, Kai; Hu, Yong-hong; Acta Crystallographica Section E 68 (2012) o2010–; doi:10.1107/S1600536812024154

data_2235440
_publ_section_title
;
 1-{(<i>Z</i>)-1-[3-(4-Bromophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium
 nitrate
;
_journal_coeditor_code           HB6699
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2010
_journal_paper_doi               10.1107/S1600536812024154
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H19 Br F2 N3 O2 +, N O3 -'
_chemical_formula_moiety         'C20 H19 Br F2 N3 O2 +, N O3 -'
_chemical_formula_sum            'C20 H19 Br F2 N4 O5'
_chemical_formula_weight         513.30
_chemical_name_systematic
;
1-{(<i>Z</i>)-1-[3-(4-Bromophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en-
2-yl}-1<i>H</i>-1,2,4-triazol-4-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                91.10(3)
_cell_angle_beta                 95.80(3)
_cell_angle_gamma                102.30(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3030(17)
_cell_length_b                   8.4260(17)
_cell_length_c                   16.170(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1098.7(4)
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4329
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                2250
_reflns_number_total             4029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6699.cif
_cod_data_source_block           I
_cod_database_code               2235440
_cod_database_fobs_code          2235440