A Three-Dimensional Molecular Perovskite Ferroelectric: (3-Ammoniopyrrolidinium)RbBr3.
Pan, Qiang; Liu, Zhi-Bo; Tang, Yuan-Yuan; Li, Peng-Fei; Ma, Rong-Wei; Wei, Ru-Yuan; Zhang, Yi; You, Yu-Meng; Ye, Heng-Yun; Xiong, Ren-Gen; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b00492

data_4125853
_publ_section_title
;
 A Three-Dimensional Molecular Perovskite Ferroelectric:
 (3-Ammoniopyrrolidinium)RbBr3.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b00492
_journal_year                    2017
_chemical_formula_sum            'C4 H9 Br3 N2 Rb'
_chemical_formula_weight         410.33
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.7999(18)
_cell_length_b                   6.7999(18)
_cell_length_c                   6.7999(18)
_cell_measurement_reflns_used    268
_cell_measurement_temperature    453(2)
_cell_measurement_theta_max      27.3048
_cell_measurement_theta_min      2.9952
_cell_volume                     314.42(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.296
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    13.419
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             189
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0827
_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^)+(0.0654P)^2^+0.9075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                85
_reflns_number_total             103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00492_si_003.cif
_cod_data_source_block           shelxl
_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_original_cell_volume        314.4(2)
_cod_database_code               4125853
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              97523
_shelx_hkl_checksum              96734