Structural Assignment of Polarization in Hydrogen-Bonded Supramolecular Ferroelectrics
Reiji Kumai; Sachio Horiuchi; Hajime Sagayama; Taka-hisa Arima; Masashi Watanabe; Yukio Noda; Yoshinori Tokura; Journal of the American Chemical Society 129 (2007) 12920–12921; doi:10.1021/ja075406r

data_4110105
_publ_contact_author_email       r-kumai@aist.go.jp
_publ_contact_author_fax         +81-29-861-2586
_publ_contact_author_name        'Dr. Reiji KUMAI'
_publ_contact_author_phone       +81-29-861-2581
_publ_section_title
;
 Structural Assignment of Polarization in Hydrogen-Bonded Supramolecular
 Ferroelectrics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12920
_journal_page_last               12921
_journal_paper_doi               10.1021/ja075406r
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C12 H8 N2, C6 H2 Br2 O4'
_chemical_formula_sum            'C18 H10 Br2 N2 O4'
_chemical_formula_weight         478.10
_chemical_name_common
;
 Phenazine-Bromanilicacid
;
_chemical_name_systematic
; 
 Phenazine-Bromanilicacid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.386(5)
_cell_length_b                   3.908(5)
_cell_length_c                   17.433(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    300(2)
_cell_volume                     803.2(11)
_computing_cell_refinement       'MXC (MAC Science)'
_computing_data_collection       'MXC (MAC Science)'
_computing_data_reduction        'manual reduction'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'not used'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.344
_diffrn_measured_fraction_theta_max 0.344
_diffrn_measurement_device_type  'FONDER (Noda et al, 2001)'
_diffrn_measurement_method       '2\q-\w and \w fix'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'JAERI JRR-3M reactor'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.24300
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            700
_diffrn_reflns_theta_full        55.73
_diffrn_reflns_theta_max         55.73
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    0.009
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   DABEX
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          6.5
_exptl_crystal_size_mid          4.5
_exptl_crystal_size_min          1.1
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+9.4430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                644
_reflns_number_total             681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075406rsi20070720_030907_3.cif
_cod_data_source_block           Phz-H2ba_300K
_cod_original_cell_volume        803.1(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110105