3-(3-Cyanobenzyl)-1-methyl-1<i>H</i>-imidazol-3-ium hexafluorophosphate
Haque, Rosenani A.; Zetty, Zulikha H.; Salman, Abbas Washeel; Fun, Hoong-Kun; Ooi, Chin Wei; Acta Crystallographica Section E 68 (2012) o489–o490; doi:10.1107/S1600536812001882

data_2233488
_publ_section_title
;
 3-(3-Cyanobenzyl)-1-methyl-1<i>H</i>-imidazol-3-ium hexafluorophosphate
;
_journal_coeditor_code           HB6605
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o489
_journal_page_last               o490
_journal_paper_doi               10.1107/S1600536812001882
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H12 N3 +, F6 P -'
_chemical_formula_moiety         'C12 H12 N3 +, F6 P -'
_chemical_formula_sum            'C12 H12 F6 N3 P'
_chemical_formula_weight         343.22
_chemical_name_systematic
;
3-(3-Cyanobenzyl)-1-methyl-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                77.9750(10)
_cell_angle_beta                 83.2790(10)
_cell_angle_gamma                86.6350(10)
_cell_formula_units_Z            2
_cell_length_a                   5.97820(10)
_cell_length_b                   8.79200(10)
_cell_length_c                   14.1028(2)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.69
_cell_measurement_theta_min      2.53
_cell_volume                     719.551(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14376
_diffrn_reflns_theta_full        32.71
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.8974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0569P)^2^+0.3720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4485
_reflns_number_total             5233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6605.cif
_cod_data_source_block           I
_cod_database_code               2233488
_cod_database_fobs_code          2233488