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_4133849
_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 H60 Ce N13 O28'
_chemical_formula_weight         1167.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.187(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0274(4)
_cell_length_b                   20.2215(6)
_cell_length_c                   12.5820(5)
_cell_measurement_reflns_used    12710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9570
_cell_measurement_theta_min      2.0100
_cell_volume                     2362.34(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'rigaky synergyl'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29316
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.820
_diffrn_reflns_theta_min         2.014
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16063
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.642
_refine_diff_density_min         -3.638
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.1327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3306
_refine_ls_wR_factor_ref         0.3374
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.720
_reflns_number_gt                10525
_reflns_number_total             12516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11697_si_002.cif
_cod_data_source_block           (R3HQ)4NH4Ce(NO3)8-T293K
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4133849
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17073
_shelx_hkl_checksum              44160