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_4108422
_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_formula_moiety         'C24 H18 N6, C12 H2 Cl4 O8 '
_chemical_formula_sum            'C36 H20 Cl4 N6 O8'
_chemical_formula_weight         806.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.228(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.309(4)
_cell_length_b                   10.188(2)
_cell_length_c                   14.696(3)
_cell_measurement_reflns_used    25079
_cell_measurement_temperature    297(1)
_cell_measurement_theta_max      43.4
_cell_measurement_theta_min      2.1
_cell_volume                     3287.1(11)
_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
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_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
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_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_theta_full        43.43
_diffrn_reflns_theta_max         43.43
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_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         0.31
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       81(7)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.3582    4.1680    5.0661
;
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_cod_data_source_block           '_H2TPPZ_Hca2_RT'
_cod_original_cell_volume        3287.3(11)
_cod_original_formula_sum        'C36 H20 Cl4 N6 O8 '
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