3-[2-(Anilinocarbonyl)ethyl]-1-methyl-1<i>H</i>-imidazolium hexafluoridophosphate
Pei, Wen; Si, Xiaoyang; Ji, Dengxiang; Ji, Jianbing; Acta Crystallographica Section E 64 (2008) o721–; doi:10.1107/S1600536808005291

data_2217993
_publ_section_title
;
 3-[2-(Anilinocarbonyl)ethyl]-1-methyl-1<i>H</i>-imidazolium
 hexafluoridophosphate
;
_journal_coeditor_code           RK2076
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o721
_journal_paper_doi               10.1107/S1600536808005291
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H16 N3 O +, P1 F6 -'
_chemical_formula_moiety         'C13 H16 N3 O +, F6 P -'
_chemical_formula_sum            'C13 H16 F6 N3 O P'
_chemical_formula_weight         375.26
_chemical_name_systematic
;
3-[2-(Anilinocarbonyl)ethyl]-1-methyl-1H-imidazolium 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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.6880(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.6414(4)
_cell_length_b                   19.4934(10)
_cell_length_c                   8.8402(4)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1614.27(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC, 2004) and Larson (1970)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3677
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       19E1(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0013Fo^2^ + 5.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2362
_reflns_number_total             3677
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            rk2076.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H16 F6 N3 O P '
_cod_database_code               2217993
_cod_database_fobs_code          2217993