Proton-displacive ferroelectricity in neutral cocrystals of anilic acids with phenazine
Horiuchi, Sachio; Kumai, Reiji; Tokura, Yoshinori; Journal of Materials Chemistry 19 (2009) 4421–; doi:10.1039/b900987f

data_7200922
_publ_section_title
;
 Proton-displacive ferroelectricity in neutral cocrystals of anilic
 acids with phenazine
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4421
_journal_paper_doi               10.1039/b900987f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C18 H10 F2 N2 O4 '
_chemical_formula_sum            'C18 H10 F2 N2 O4'
_chemical_formula_weight         356.28
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.675(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.318(3)
_cell_length_b                   3.8374(9)
_cell_length_c                   16.385(4)
_cell_measurement_reflns_used    3051
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     749.2(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6406
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       28(34)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1193
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.1475
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0017Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                1183
_reflns_number_total             1550
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b900987f.txt
_cod_data_source_block           '_Phz-H2fa(alpha-form)'
_cod_original_cell_volume        749.3(3)
_cod_original_formula_sum        'C18 H10 F2 N2 O4 '
_cod_database_code               7200922