Quantum ferroelectricity in charge-transfer complex crystals
Sachio Horiuchi; Kensuke Kobayashi; Reiji Kumai; Nao Minami; Fumitaka Kagawa; Yoshinori Tokura; Nature Communications 6 (2015) 7469–; doi:10.1038/ncomms8469

data_1548229
_publ_section_title
;
 Quantum ferroelectricity in charge-transfer complex crystals
;
_journal_name_full               'Nature Communications'
_journal_page_first              7469
_journal_paper_doi               10.1038/ncomms8469
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C18 H8 Br2 I2 O2 S8'
_chemical_formula_sum            'C18 H8 Br2 I2 O2 S8'
_chemical_formula_weight         926.36
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.896(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.5010(16)
_cell_length_b                   11.9699(15)
_cell_length_c                   11.0318(17)
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.30
_cell_volume                     1303.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12947
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.144
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2371
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                2371
_reflns_number_total             2974
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            ncomms8469-s2.cif
_cod_data_source_block           '_ttf25dbi1'
_cod_original_cell_volume        1303.9(4)
_cod_database_code               1548229