Ferroelectricity and Rashba Effect in a Two-Dimensional Dion-Jacobson Hybrid Organic-Inorganic Perovskite.
Park, In-Hyeok; Zhang, Qiannan; Kwon, Ki Chang; Zhu, Ziyu; Yu, Wei; Leng, Kai; Giovanni, David; Choi, Hwa Seob; Abdelwahab, Ibrahim; Xu, Qing-Hua; Sum, Tze Chien; Loh, Kian Ping; Journal of the American Chemical Society 141 (2019) 15972–15976; doi:10.1021/jacs.9b07776

data_4128314
_publ_section_title
;
 Ferroelectricity and Rashba Effect in a Two-Dimensional Dion-Jacobson
 Hybrid Organic-Inorganic Perovskite.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15972
_journal_page_last               15976
_journal_paper_doi               10.1021/jacs.9b07776
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C12 H32 I8 N4 Pb2'
_chemical_formula_weight         1661.99
_chemical_name_common            j095
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 89.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5315(2)
_cell_length_b                   12.5444(3)
_cell_length_c                   12.5572(3)
_cell_measurement_reflns_used    114
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      24.7041
_cell_measurement_theta_min      4.5194
_cell_volume                     1658.95(6)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19863
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    17.587
_exptl_absorpt_correction_T_max  0.17
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.152
_refine_diff_density_max         3.262
_refine_diff_density_min         -6.582
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0956
_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^)+(0.0541P)^2^+300.4492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                5722
_reflns_number_total             5925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07776_si_002.cif
_cod_data_source_block           DJ_298K
_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/current/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               4128314