A New Series of Ionic Liquids Based on the Difluorophosphate Anion
Kazuhiko Matsumoto; Rika Hagiwara; Inorganic Chemistry 48 (2009) 7350–7358; doi:10.1021/ic9008009

data_4302855
_publ_contact_author_address
;   Graduate School of Energy Science
     Kyoto University
     Sakyo-ku
     Kyoto 606-8501
     Japan
;
_publ_contact_author_email       k.matsumoto@ky7.ecs.kyoto-u.ac.jp
_publ_contact_author_fax         075-753-5906
_publ_contact_author_name        'Kazuhiko Matsumoto'
_publ_contact_author_phone       075-753-4817
_publ_section_title
;
A New Series of Ionic Liquids Based on the Difluorophosphate Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7350
_journal_page_last               7358
_journal_paper_doi               10.1021/ic9008009
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
;
C10 H22 N, F2 O2 P
;
_chemical_formula_sum            'C10 H22 F2 N O2 P'
_chemical_formula_weight         257.26
_chemical_name_systematic
;
N-butyl-N-Methylpiperidinium difluorophosphate
;
_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'
_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                 92.977(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7810(4)
_cell_length_b                   17.1110(5)
_cell_length_c                   15.6039(7)
_cell_measurement_reflns_used    5352
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.17
_cell_volume                     2607.99(18)
_computing_cell_refinement       'RAPID AUTO 2.40 (Rigaku 2006)'
_computing_data_collection       'Rigaku R-AXIS Rapid-II'
_computing_data_reduction        'RAPID AUTO 2.40 (Rigaku 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altmare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku R-AXIS RapidII'
_diffrn_measurement_method       'imaging plate'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15849
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO 2.40 (Rigaku 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+1.2708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                4211
_reflns_number_total             5352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9008009_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4302855