5-Ethyl-2-phenyl-1-(2,4,6-trichlorophenyl)-3-trifluoromethyl-1<i>H</i>-1,2,4-triazolium hexachloroantimonate
Xian-Jun Liu; Yu-Bo Fan; Yi Liu; Quan-Rui Wang; Acta Crystallographica Section C 55 (1999) IUC9900047–; doi:10.1107/S0108270199099473

data_2008495
_publ_section_title
;5-Ethyl-2-phenyl-1-(2,4,6-trichlorophenyl)-3-trifluoromethyl-1<i>H</i>-1,2,4-triazolium
 hexachloroantimonate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900047
_journal_paper_doi               10.1107/S0108270199099473
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C17 H12 Cl3 F3 N3) [Sb Cl6]'
_chemical_formula_moiety         'C17 H12 Cl3 F3 N3 (Sb Cl6)'
_chemical_formula_sum            'C17 H12 Cl9 F3 N3 Sb'
_chemical_formula_weight         756.12
_chemical_name_systematic
; 5-Ethyl-2-phenyl-3-trifluoromethyl-1-(2,4,6-trichlorophenyl)-1H-
  1,2,4-triazolium hexachloroantimonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.436(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5860(10)
_cell_length_b                   15.480(2)
_cell_length_c                   15.4080(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      19.07
_cell_volume                     2687.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5464
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        -1.20
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.9522
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.550
_refine_ls_extinction_coef       1.95E-8
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.540
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         0.030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .038
_reflns_number_gt                3958
_reflns_number_total             5464
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qa0110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 45 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2688.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H12 Cl9 F3 N3 Sb1'
_cod_database_code               2008495