8-(2,2,2-Trifluoroethoxy)quinolinium perchlorate–8-(2,2,2-trifluoroethoxy)quinoline (1/1)
Wu, Jun; Chen, Lu-Sheng; Liu, Qi-Kui; Guo, Dian-Shun; Acta Crystallographica Section E 67 (2011) o1131–o1132; doi:10.1107/S1600536811013250

data_2230037
_publ_section_title
;
 8-(2,2,2-Trifluoroethoxy)quinolinium
 perchlorate--8-(2,2,2-trifluoroethoxy)quinoline (1/1)
;
_journal_coeditor_code           IM2278
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1131
_journal_page_last               o1132
_journal_paper_doi               10.1107/S1600536811013250
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H9 F3 N O +, Cl O4 -, C11 H8 F3 N O'
_chemical_formula_moiety         'C11 H9 F3 N O, C11 H8 F3 N O, Cl O4'
_chemical_formula_sum            'C22 H17 Cl F6 N2 O6'
_chemical_formula_weight         554.83
_chemical_name_systematic
;
8-(2,2,2-Trifluoroethoxy)quinolinium perchlorate--
8-(2,2,2-trifluoroethoxy)quinoline (1/1)
;
_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                82.910(3)
_cell_angle_beta                 77.048(3)
_cell_angle_gamma                74.536(3)
_cell_formula_units_Z            2
_cell_length_a                   9.462(2)
_cell_length_b                   11.229(3)
_cell_length_c                   11.832(3)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.081
_cell_measurement_theta_min      2.498
_cell_volume                     1178.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6301
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.8843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0680P)^2^+0.2930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                3400
_reflns_number_total             4364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2278.cif
_cod_data_source_block           I
_cod_original_cell_volume        1178.0(5)
_cod_database_code               2230037
_cod_database_fobs_code          2230037