Unprecedented Ferroelectric-Antiferroelectric-Paraelectric Phase Transitions Discovered in an Organic-Inorganic Hybrid Perovskite.
Li, Peng-Fei; Liao, Wei-Qiang; Tang, Yuan-Yuan; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b04693

data_4126226
_publ_section_title
;
 Unprecedented Ferroelectric-Antiferroelectric-Paraelectric Phase
 Transitions Discovered in an Organic-Inorganic Hybrid Perovskite.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04693
_journal_year                    2017
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_cell_angle_beta                 90.03(3)
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_cell_length_b                   17.658(14)
_cell_length_c                   6.947(5)
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_cell_measurement_theta_max      27.4507
_cell_measurement_theta_min      3.7318
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      238(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku saturn 724'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.17
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1032
_reflns_number_total             1150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04693_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4126226
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12479
_shelx_hkl_checksum              4484