1-Benzyl-3-(8-methoxyquinolin-2-ylmethyl)imidazolium hexafluoridophosphate
Xiao-Na Fan; Guo-Lun XiaHou; Zhi-Qin Huang; Ye-Chun Ding; Acta Crystallographica Section E 63 (2007) o3785–o3785; doi:10.1107/S1600536807038767

data_2215050
_publ_section_title
;
 1-Benzyl-3-(8-methoxyquinolin-2-ylmethyl)imidazolium
 hexafluoridophosphate
;
_journal_coeditor_code           CI2422
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3785
_journal_page_last               o3785
_journal_paper_doi               10.1107/S1600536807038767
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H20 N3 O + , F6 P -'
_chemical_formula_moiety         'C21 H20 N3 O + , F6 P -'
_chemical_formula_sum            'C21 H20 F6 N3 O P'
_chemical_formula_weight         475.37
_chemical_name_systematic
;
1-Benzyl-3-(8-methoxyquinolin-2-ylmethyl)imidazolium hexafluoridophosphate
;
_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           SHELXL97
_cell_angle_alpha                90.847(3)
_cell_angle_beta                 91.539(3)
_cell_angle_gamma                93.809(3)
_cell_formula_units_Z            4
_cell_length_a                   12.272(3)
_cell_length_b                   12.537(3)
_cell_length_c                   14.361(3)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.65
_cell_volume                     2203.5(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15491
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.0057(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0928P)^2^+1.4093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                4602
_reflns_number_total             7961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2422.cif
_cod_data_source_block           I
_cod_original_cell_volume        2203.5(8)
_cod_database_code               2215050
_cod_database_fobs_code          2215050