Crystal structure of 1-benzyl-3-methyl-1<i>H</i>-imidazolium hexafluoridophosphate
Hillesheim, Patrick C.; Scipione, Kent A.; Acta Crystallographica Section E 70 (2014) o1248–o1249; doi:10.1107/S1600536814024301

data_2240182
_publ_section_title
;
 Crystal structure of 1-benzyl-3-methyl-1<i>H</i>-imidazolium
 hexafluoridophosphate
;
_journal_coeditor_code           ZL2605
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1248
_journal_page_last               o1249
_journal_paper_doi               10.1107/S1600536814024301
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H13 N2 +, F6 P -'
_chemical_formula_moiety         'C11 H13 N2 +, F6 P -'
_chemical_formula_sum            'C11 H13 F6 N2 P'
_chemical_formula_weight         318.20
_chemical_name_systematic
;
1-Benzyl-3-methyl-1<i>H</i>-imidazolium hexafluoridophosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.9260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4989(3)
_cell_length_b                   11.2755(3)
_cell_length_c                   11.9769(3)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      2.557
_cell_volume                     1332.95(6)
_computing_cell_refinement
;
SAINT  (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT  (Bruker, 2013)
;
_computing_molecular_graphics
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Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42589
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.908
_diffrn_reflns_theta_min         2.063
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plates
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.4090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2746
_reflns_number_total             3188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2605sup1.cif
_cod_data_source_block           I
_cod_database_code               2240182
_cod_database_fobs_code          2240182
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2.014