A Room-Temperature Hybrid Lead Iodide Perovskite Ferroelectric.
Hua, Xiu-Ni; Liao, Wei-Qiang; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Zhao, Dewei; Xiong, Ren-Gen; Journal of the American Chemical Society 140 (2018) 12296–12302; doi:10.1021/jacs.8b08286

data_4133060
_publ_section_title
;
 A Room-Temperature Hybrid Lead Iodide Perovskite Ferroelectric.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12296
_journal_page_last               12302
_journal_paper_doi               10.1021/jacs.8b08286
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '[(BrCH2)(CH3)3N)], PbI3'
_chemical_formula_sum            'C4 H11 Br I3 N Pb'
_chemical_formula_weight         740.94
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0802(5)
_cell_length_b                   10.0802(5)
_cell_length_c                   8.0696(5)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3310
_cell_measurement_theta_min      3.4170
_cell_volume                     710.10(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2788
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    21.169
_exptl_absorpt_correction_T_max  0.014
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.465
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         266
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0486
_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^)+(0.1141P)^2^+1.8916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                226
_reflns_number_total             266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08286_si_005.cif
_cod_data_source_block           P63MMC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        710.10(8)
_cod_database_code               4133060
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65861
_shelx_hkl_checksum              90799