Two-Dimensional Organic-Inorganic Hybrid Rare-Earth Double Perovskite Ferroelectrics.
Shi, Chao; Ye, Le; Gong, Zhi-Xin; Ma, Jia-Jun; Wang, Qin-Wen; Jiang, Jia-Ying; Hua, Miao-Miao; Wang, Chang-Feng; Yu, Hui; Zhang, Yi; Ye, Heng-Yun; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b11697

data_4133837
_publ_section_title
;
 Two-Dimensional Organic-Inorganic Hybrid Rare-Earth Double Perovskite
 Ferroelectrics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11697
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_sum            'C28 H52 N12 O28 Rb Sm'
_chemical_formula_weight         1240.63
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.0629(2)
_cell_length_b                   7.0629(2)
_cell_length_c                   24.3073(17)
_cell_measurement_reflns_used    2206
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      26.0060
_cell_measurement_theta_min      2.1910
_cell_volume                     1212.56(10)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4444
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.632
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62877
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             627
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.190
_refine_ls_abs_structure_details
;
 Flack x determined using 248 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         841
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.6466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                800
_reflns_number_total             841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11697_si_004.cif
_cod_data_source_block           (R3HQ)4RbSm(NO3)8-T383K
_cod_original_cell_volume        1212.56(11)
_cod_database_code               4133837
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              6112
_shelx_hkl_checksum              68233