High-Temperature Antiferroelectric of Lead Iodide Hybrid Perovskites.
Han, Shiguo; Liu, Xitao; Liu, Yi; Xu, Zhiyun; Li, Yaobin; Hong, Maochun; Luo, Junhua; Sun, Zhihua; Journal of the American Chemical Society 141 (2019) 12470–12474; doi:10.1021/jacs.9b05124

data_4127753
_publ_section_title
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 High-Temperature Antiferroelectric of Lead Iodide Hybrid Perovskites.
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_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12470
_journal_page_last               12474
_journal_paper_doi               10.1021/jacs.9b05124
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C12 H40 I10 N4 Pb3'
_chemical_formula_weight         2131.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3937(6)
_cell_length_b                   6.3937(6)
_cell_length_c                   52.791(8)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.38
_cell_volume                     2158.1(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            7002
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    18.835
_exptl_crystal_density_diffrn    3.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_refine_diff_density_max         2.598
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         833
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0100P)^2^+99.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                591
_reflns_number_total             833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05124_si_004.cif
_cod_data_source_block           x
_cod_original_cell_volume        2158.1(5)
_cod_database_code               4127753
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              40274
_shelx_hkl_checksum              55635