(<i>R</i>)-1-{(2-Oxo-1,2-dihydroquinolin-6-yl)[3-(trifluoromethyl)phenyl]methyl}-1<i>H</i>-1,2,4-triazol-4-ium bromide
Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Acta Crystallographica Section E 57 (2001) o655–o656; doi:10.1107/S1600536801010315

data_2200567
_publ_section_title
;(<i>R</i>)-1-{(2-Oxo-1,2-dihydroquinolin-6-yl)[3-(trifluoromethyl)phenyl]methyl}-1<i>H</i>-1,2,4-triazol-4-ium
 bromide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o655
_journal_page_last               o656
_journal_paper_doi               10.1107/S1600536801010315
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H14 F3 N4 O 1+, Br 1-'
_chemical_formula_moiety         'C19 H14 F3 N4 O 1+, Br 1-'
_chemical_formula_sum            'C19 H14 Br F3 N4 O'
_chemical_formula_weight         451.25
_chemical_name_systematic
;
(R)-1-{(2-Oxo-1,2-dihydroquinolin-6-yl)[3-(trifluoromethyl)phenyl]methyl}-
1H-1,2,4-triazol-4-ium bromide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.058(4)
_cell_length_b                   16.212(8)
_cell_length_c                   17.029(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      7.5
_cell_volume                     1948.5(18)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5505
_diffrn_reflns_theta_max         25.1
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.15
_exptl_absorpt_correction_T_max  .525
_exptl_absorpt_correction_T_min  .427
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      1.525
_exptl_crystal_density_method    'flotation in CCl~4~/n-heptane'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .21
_refine_diff_density_min         -.22
_refine_ls_abs_structure_details 'Flack (1983), 1457 Friedel pairs'
_refine_ls_abs_structure_Flack   .000(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3463
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.024P)^2^]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                2660
_reflns_number_total             3463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_cell_volume        1949(2)
_cod_database_code               2200567
_cod_database_fobs_code          2200567