2,3-Dimethyl-1-[2-(4-pyridyloxy)ethyl]imidazol-1-ium hexafluorophosphate
Chen, Feng-Xiang; Kong, Yi; Han, Hui-Jing; Zhang, Yi-Qun; Xie, Mei-Ran; Acta Crystallographica Section E 63 (2007) o1136–o1137; doi:10.1107/S1600536807004862

data_2212642
_publ_section_title
;
 2,3-Dimethyl-1-[2-(4-pyridyloxy)ethyl]imidazol-1-ium
 hexafluorophosphate
;
_journal_coeditor_code           LW2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1136
_journal_page_last               o1137
_journal_paper_doi               10.1107/S1600536807004862
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H16 N3 O +, F6 P -'
_chemical_formula_moiety         'C12 H16 N3 O +, F6 P -'
_chemical_formula_sum            'C12 H16 F6 N3 O P'
_chemical_formula_weight         363.25
_chemical_name_systematic
;
2,3-Dimethyl-1-[2-(4-pyridyloxy)ethyl]imidazol-1-ium hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.691(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.469(5)
_cell_length_b                   16.470(7)
_cell_length_c                   7.943(3)
_cell_measurement_reflns_used    831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.364
_cell_measurement_theta_min      2.949
_cell_volume                     1562.5(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.960
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1042P)^2^+0.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                2292
_reflns_number_total             3321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212642
_cod_database_fobs_code          2212642