Halogen Bonding and Hydrogen Bonding in 4,5-Diiodo-3-methyl-1-propylimidazolium Hexafluorophosphate
Mukai, Tomohiro; Nishikawa, Keiko; X-ray Structure Analysis Online 26 (2010) 39–40; doi:10.2116/xraystruct.26.39

data_1542331
_publ_contact_author_address
;
Department of Chemistry, Faculty of Letters,
Keio University
Hiyoshi, Kohoku-ku, Yokohama 223-8521, Japan
;
_publ_contact_author_email       mukai-t@flet.keio.ac.jp
_publ_contact_author_fax         +81-45-566-1314
_publ_contact_author_name        'Tomohiro Mukai'
_publ_contact_author_phone       +81-45-566-1309
_publ_section_title
;
 Halogen Bonding and Hydrogen Bonding in
 4,5-Diiodo-3-methyl-1-propylimidazolium Hexafluorophosphate
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              39
_journal_page_last               40
_journal_paper_doi               10.2116/xraystruct.26.39
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C7 H11 I2 N2, F6 P'
_chemical_formula_sum            'C7 H11 F6 I2 N2 P'
_chemical_formula_weight         521.95
_chemical_name_systematic
'4,5-diiodo-3-methyl-1-propylimidazolium hexafluorophosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 107.1410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5373(6)
_cell_length_b                   8.6305(5)
_cell_length_c                   15.3770(8)
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.77
_cell_volume                     1463.12(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24102
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.458
_exptl_absorpt_correction_T_max  0.6641
_exptl_absorpt_correction_T_min  0.3482
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+9.3786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                3039
_reflns_number_total             3377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            26_39_1.cif
_cod_data_source_block           i2pmimpf6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542331