Large Spontaneous Polarization and Clear Hysteresis Loop of a Room-Temperature Hybrid Ferroelectric Based on Mixed-Halide [BiI3Cl2] Polar Chains and Methylviologen Dication
Nicolas Leblanc; Nicolas Mercier; Leokadiya Zorina; Sergey Simonov; Pascale Auban-Senzier; Claude Pasquier; Journal of the American Chemical Society 133 (2011) 14924–14927; doi:10.1021/ja206171s

data_4106833
_publ_section_title
;
 Large Spontaneous Polarization and Clear Hysteresis Loop of a
 Room-Temperature Hybrid Ferroelectric Based on Mixed-Halide [BiI3Cl2]
 Polar Chains and Methylviologen Dication
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14924
_journal_page_last               14927
_journal_paper_doi               10.1021/ja206171s
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Bi Cl4 I, Bi I5, 2(C12 H14 N2)'
_chemical_formula_sum            'C24 H28 Bi2 Cl4 I6 N4'
_chemical_formula_weight         1693.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      104
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-06-22T10:53:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5278(10)
_cell_length_b                   12.5278(10)
_cell_length_c                   12.6511(7)
_cell_measurement_reflns_used    28350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     1985.5(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26088
_diffrn_reflns_theta_full        36
_diffrn_reflns_theta_max         36
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    13.806
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS (Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.833
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.464(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+2.2727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2334
_reflns_number_total             4044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206171s_si_002.cif
_cod_data_source_block           sad
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H14 Bi Cl2 I3 N2'
_cod_original_formula_weight         846.83
_cod_original_formula_moiety         'Bi Cl2 I3, C12 H14 N2'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1985.5(3)
_cod_database_code               4106833