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_1548233
_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         'C12 H4 I4 O2 S4 '
_chemical_formula_sum            'C12 H4 I4 O2 S4'
_chemical_formula_weight         816.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.648(7)
_cell_angle_beta                 107.843(7)
_cell_angle_gamma                94.700(8)
_cell_formula_units_Z            1
_cell_length_a                   7.0996(14)
_cell_length_b                   7.7287(14)
_cell_length_c                   9.7508(16)
_cell_measurement_reflns_used    7353
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      70.3
_cell_measurement_theta_min      7.2
_cell_volume                     461.74(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      300(1)
_diffrn_measured_fraction_theta_full 0.457
_diffrn_measured_fraction_theta_max 0.457
_diffrn_measurement_device_type  Rigaku_IPDSC
_diffrn_measurement_method       IP
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68889
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        72.08
_diffrn_reflns_theta_max         72.08
_exptl_absorpt_coefficient_mu    6.444
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.29
_refine_diff_density_min         -1.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     108
_refine_ls_number_reflns         5689
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.6248    0.1210    8.5717
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5669
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '_TTF-QI4_300K'
_cod_original_formula_sum        'C12 H4 I4 O2 S4 '
_cod_database_code               1548233