Supramolecular Bola-Like Ferroelectric: 4-Methoxyanilinium Tetrafluoroborate-18-crown-6
Da-Wei Fu; Wen Zhang; Hong-Ling Cai; Yi Zhang; Jia-Zhen Ge; Ren-Gen Xiong; Songping D. Huang; Journal of the American Chemical Society 133 (2011) 12780–12786; doi:10.1021/ja204540g

data_4106567
_publ_section_title
;
 Supramolecular Bola-Like Ferroelectric: 4-Methoxyanilinium
 Tetrafluoroborate-18-crown-6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12780
_journal_page_last               12786
_journal_paper_doi               10.1021/ja204540g
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C19 H34 B F4 N O7'
_chemical_formula_weight         475.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   15.989(3)
_cell_length_b                   11.336(2)
_cell_length_c                   12.676(3)
_cell_measurement_temperature    243(2)
_cell_volume                     2297.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23972
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.122
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0617P)^2^+0.5664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2501
_reflns_number_total             2752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204540g_si_001_2.cif
_cod_data_source_block           243K
_cod_original_cell_volume        2297.6(8)
_cod_database_code               4106567