Room-Temperature Ferroelectricity and Gigantic Dielectric Susceptibility on a Supramolecular Architecture of Phenazine and Deuterated Chloranilic Acid
Sachio Horiuchi; Reiji Kumai; Yoshinori Tokura; Journal of the American Chemical Society 127 (2005) 5010–5011; doi:10.1021/ja042212s

data_4111600
_publ_contact_author_email       s-horiuchi@aist.go.jp
_publ_contact_author_fax         +81-29-861-2586
_publ_contact_author_name        'Dr. Sachio HORIUCHI'
_publ_contact_author_phone       +81-29-861-2945
_publ_section_title
;
 Room-Temperature Ferroelectricity and Gigantic Dielectric Susceptibility
 on a Supramolecular Architecture of Phenazine and Deuterated Chloranilic
 Acid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5010
_journal_page_last               5011
_journal_paper_doi               10.1021/ja042212s
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C18 H10 Br2 N2 O4 '
_chemical_formula_sum            'C18 H10 Br2 N2 O4'
_chemical_formula_weight         478.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2004-12-16
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 107.882(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3997(9)
_cell_length_b                   3.9144(3)
_cell_length_c                   17.409(2)
_cell_measurement_reflns_used    4267
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      80.28
_cell_measurement_theta_min      3
_cell_volume                     804.17(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'CrystalStructure 3.6.0'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    Sir2002
_diffrn_measured_fraction_theta_full 0.4138
_diffrn_measured_fraction_theta_max 0.4138
_diffrn_measurement_device_type  'Rigaku IPDSC'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        80.28
_diffrn_reflns_theta_max         80.28
_exptl_absorpt_coefficient_mu    5.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       needle
_exptl_crystal_F_000             468.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       110(4)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   5.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     124
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_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja042212ssi20041227_050800.cif
_cod_data_source_block           '_PhenD2ba'
_cod_original_cell_volume        804.7(1)
_cod_original_formula_sum        'C18 H10 Br2 N2 O4 '
_cod_database_code               4111600