A sequentially switchable molecular dielectric material tuned by the stepwise ordering in diisopropylammonium trifluoromethanesulfonate
Pan Zhou; Zhihua Sun; Shuquan Zhang; Chengmin Ji; Sangen Zhao; Ren-Gen Xiong; Junhua Luo; Journal of Materials Chemistry C 2 (2014) 2341–2345; doi:10.1039/C3TC32238F

data_7233659
_publ_section_title
;
 A sequentially switchable molecular dielectric material tuned by the
 stepwise ordering in diisopropylammonium trifluoromethanesulfonate
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2341
_journal_page_last               2345
_journal_paper_doi               10.1039/C3TC32238F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C3.5 H8 F1.5 N0.5 O1.5 S0.5'
_chemical_formula_weight         125.64
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.388(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.483(8)
_cell_length_b                   12.806(8)
_cell_length_c                   8.094(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1290.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4784
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.05
_exptl_absorpt_coefficient_mu    0.277
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1505
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3180
_refine_ls_wR_factor_ref         0.3371
_reflns_number_gt                1151
_reflns_number_total             1505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_cell_volume        1290.2(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C3.50 H8 F1.50 N0.50 O1.50 S0.50'
_cod_database_code               7233659