Quinuclidinium salt ferroelectric thin-film with duodecuple-rotational polarization-directions
Yu-Meng You; Yuan-Yuan Tang; Peng-Fei Li; Han-Yue Zhang; Wan-Ying Zhang; Yi Zhang; Heng-Yun Ye; Takayoshi Nakamura; Ren-Gen Xiong; Nature Communications 8 (2017) 14934–; doi:10.1038/ncomms14934

data_1547709
_publ_section_title
;
 Quinuclidinium salt ferroelectric thin-film with duodecuple-rotational
 polarization-directions
;
_journal_name_full               'Nature Communications'
_journal_page_first              14934
_journal_paper_doi               10.1038/ncomms14934
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C7 H14 I N O4'
_chemical_formula_weight         303.09
_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'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.437(8)
_cell_length_b                   6.437(8)
_cell_length_c                   6.437(8)
_cell_measurement_reflns_used    424
_cell_measurement_temperature    338(2)
_cell_measurement_theta_max      27.3086
_cell_measurement_theta_min      3.1636
_cell_volume                     266.7(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      338(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2972
_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         27.510
_diffrn_reflns_theta_min         3.165
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       block
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         91
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.377
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1450
_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^)+(0.0960P)^2^+2.8465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3087
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                89
_reflns_number_total             91
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms14934-s3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        266.7(10)
_cod_database_code               1547709
_shelx_res_checksum              44477
_shelx_hkl_checksum              73229