Formation of a solid solution between [N(C2H5)4][BF4] and [N(C2H5)4][PF6] in crystal and plastic crystal phases.
Matsumoto, Kazuhiko; Nonaka, Ryojun; Wang, Yushen; Veryasov, Gleb; Hagiwara, Rika; Physical chemistry chemical physics : PCCP 19 (2017) 2053–2059; doi:10.1039/c6cp07992j

data_7227251
_publ_section_title
;
 Formation of a solid solution between [N(C2H5)4][BF4] and [N(C2H5)4][PF6]
 in crystal and plastic crystal phases.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2053
_journal_page_last               2059
_journal_paper_doi               10.1039/c6cp07992j
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C8 H20 B0.504 F4.992 N P0.496'
_chemical_formula_weight         245.90
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Hygroscopic'
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-13 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.324(2)
_cell_length_b                   9.324(2)
_cell_length_c                   7.1369(18)
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    223
_cell_measurement_theta_max      54.84
_cell_measurement_theta_min      6.18
_cell_volume                     620.5(2)
_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      223
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4770
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO 2.40 (Rigaku 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         540
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0649
_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^)+(0.1226P)^2^+0.2526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                529
_reflns_number_total             540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cp07992j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7227251.cif.'
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               7227251
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
The journal to which the authors intend to submit does not require structure factors (actually they say do not included them) for submission.
;