1,3-Bis(6-methylpyridin-2-yl)-1<i>H</i>-imidazol-3-ium hexafluorophosphate
Bae, Hoyeon; Yoon, Minyoung; Sun, Ho-Jung; Lee, Dong-Heon; Park, Gyungse; Acta Crystallographica Section E 69 (2013) o549–; doi:10.1107/S1600536813006971

data_2237673
_publ_section_title
;
 1,3-Bis(6-methylpyridin-2-yl)-1<i>H</i>-imidazol-3-ium
 hexafluorophosphate
;
_journal_coeditor_code           NG5317
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o549
_journal_paper_doi               10.1107/S1600536813006971
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H19 N4 +, P1 F6 -'
_chemical_formula_moiety         'C17 H19 N4 +, F6 P1 -'
_chemical_formula_sum            'C17 H19 F6 N4 P'
_chemical_formula_weight         424.33
_chemical_name_systematic
;
1,3-Bis(6-methylpyridin-2-yl)-1<i>H</i>-imidazol-3-ium hexafluorophosphate
;
_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                108.039(2)
_cell_angle_beta                 96.091(2)
_cell_angle_gamma                100.593(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3839(3)
_cell_length_b                   12.0353(5)
_cell_length_c                   12.8006(5)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      1.70
_cell_volume                     905.12(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \q/2\phi
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  10
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0389
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2898
_reflns_number_total             3700
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5317.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2237673
_cod_database_fobs_code          2237673