The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).
Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko; Physical chemistry chemical physics : PCCP 16 (2014) 23616–23626; doi:10.1039/c4cp03391d

data_7218074
_publ_section_title
;
 The structural classification of the highly disordered crystal phases of
 [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) =
 tetraalkylammonium and Pn(+) = tetraalkylphosphonium).
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              23616
_journal_page_last               23626
_journal_paper_doi               10.1039/c4cp03391d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
(C16 P1 H36 +), (P F6 -)
;
_chemical_formula_sum            'C16 H36 F6 P2'
_chemical_formula_weight         404.39
_chemical_name_common            'tetrabutylphosphonium hexafluorophosphate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9807(9)
_cell_length_b                   13.8901(15)
_cell_length_c                   16.2367(16)
_cell_measurement_reflns_used    21352
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.69
_cell_volume                     2250.9(4)
_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      273
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21352
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO 2.40 (Rigaku 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3034
_refine_ls_wR_factor_ref         0.3493
_reflns_number_gt                1234
_reflns_number_total             2715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp03391d2.cif
_cod_data_source_block           273K
_cod_depositor_comments
'Adding full bibliography for 7218072--7218075.cif.'
_cod_original_sg_symbol_H-M      Pmcn
_cod_database_code               7218074