Proton Dynamics and Room-Temperature Ferroelectricity in Anilate Salts with a Proton Sponge
Sachio Horiuchi; Reiji Kumai; Yusuke Tokunaga; Yoshinori Tokura; Journal of the American Chemical Society 130 (2008) 13382–13391; doi:10.1021/ja8032235

data_4108423
_publ_section_title
;
 Proton Dynamics and Room-Temperature Ferroelectricity in Anilate Salts
 with a Proton Sponge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13382
_journal_page_last               13391
_journal_paper_doi               10.1021/ja8032235
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C24 H18 N6, 2(C6 H Cl2 O4) '
_chemical_formula_sum            'C36 H20 Cl4 N6 O8'
_chemical_formula_weight         806.40
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.341(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.1980(11)
_cell_length_b                   10.1502(4)
_cell_length_c                   14.5046(8)
_cell_measurement_reflns_used    51318
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      2.6
_cell_volume                     3204.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'CrystalStructure 3.8'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Rigaku_IPDSC
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68770
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67428
_diffrn_reflns_theta_full        72.26
_diffrn_reflns_theta_max         72.26
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  14383 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.455(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11507
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.0484
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    4.0735    -0.6687    3.5736
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0243
_reflns_number_gt                11507
_reflns_number_total             30783
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8032235_si_002_3.cif
_cod_data_source_block           '_H2TPPZ_Hca2_100K'
_cod_original_formula_sum        'C36 H20 Cl4 N6 O8 '
_cod_database_code               4108423