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_4133854
_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 H56 Ce N12 O28 Rb'
_chemical_formula_weight         1234.43
_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                 112.070(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0193(5)
_cell_length_b                   20.1871(7)
_cell_length_c                   12.6227(6)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    335(2)
_cell_measurement_theta_max      31.2090
_cell_measurement_theta_min      2.0080
_cell_volume                     2366.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      335(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'RIGAKU SYNERGY'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32181
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.867
_diffrn_reflns_theta_min         2.012
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81643
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 3117 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12287
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.679
_reflns_number_gt                8795
_reflns_number_total             12287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11697_si_003.cif
_cod_data_source_block           (R3HQ)4RbCe(NO3)8-T335K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'SYN' was changed
to 'syn' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4133854
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21272
_shelx_hkl_checksum              37293