Plastic/Ferroelectric Crystals with Easily Switchable Polarization: Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and Large Piezoelectric Effect in Polycrystalline Forms.
Harada, Jun; Kawamura, Yuto; Takahashi, Yukihiro; Uemura, Yohei; Hasegawa, Tatsuo; Taniguchi, Hiroki; Maruyama, Koji; Journal of the American Chemical Society 141 (2019) 9349–9357; doi:10.1021/jacs.9b03369

data_4128705
_publ_section_title
;
 Plastic/Ferroelectric Crystals with Easily Switchable Polarization:
 Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and
 Large Piezoelectric Effect in Polycrystalline Forms.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9349
_journal_page_last               9357
_journal_paper_doi               10.1021/jacs.9b03369
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '4(I0.25 O1), 4(C1.75)'
_chemical_formula_sum            'C6 H12 I N O4'
_chemical_formula_weight         289.07
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.218(10)
_cell_length_b                   6.218(10)
_cell_length_c                   6.218(10)
_cell_measurement_reflns_used    1877
_cell_measurement_temperature    270
_cell_measurement_theta_max      20.628
_cell_measurement_theta_min      3.276
_cell_volume                     240.4(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      270
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            2620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.321
_diffrn_reflns_theta_min         3.276
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.683766
_exptl_absorpt_correction_T_min  0.184674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 2620 reflections, Rint = 0.0703
 (1620 with I > 3sig(I), Rint = 0.0631)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_description       plate
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         69
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.2908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                63
_reflns_number_total             69
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03369_si_002.cif
_cod_data_source_block           1-ABCH_IO4_270K
_cod_original_cell_volume        240.4(12)
_cod_database_code               4128705
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.417
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: O1(0.08333) C1(0.125) C2(0.02083)
;
_olex2_submission_special_instructions 'No special instructions were received'