Precise design and preparation of two 3D organic−inorganic perovskite ferroelectrics (1,5-diazabicyclo[3.2.2]nonane)RbX3 (X = Br, I)
Han, Keke; Zhang, Mengxia; Wei, Zhenhong; Ye, Xing; Rao, Wenjun; Zhang, Haina; Cai, Hu; Chemical Communications  (2022) –; doi:10.1039/D2CC02673B

data_7130351
_publ_section_title
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 Precise design and preparation of two 3D organic&#x2212;inorganic
 perovskite ferroelectrics (1,5-diazabicyclo[3.2.2]nonane)RbX3 (X = Br, I)
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02673B
_journal_year                    2022
_chemical_formula_moiety         '2(C6), 2.994(Br), Rb'
_chemical_formula_sum            'C12 Br3 Rb'
_chemical_formula_weight         468.81
_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'
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.94400(10)
_cell_length_b                   6.94400(10)
_cell_length_c                   6.94400(10)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4110
_cell_measurement_theta_min      4.5870
_cell_volume                     334.834(8)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.744
_diffrn_reflns_theta_min         6.374
_exptl_absorpt_coefficient_mu    15.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             213.8
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.15(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         96
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0446
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                88
_reflns_number_total             95
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02673b2.cif
_cod_data_source_block           t_CCDC2
_cod_original_cell_volume        334.834(14)
_cod_database_code               7130351
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
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1. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 Br1, Br1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
within 2A
Br1 \\sim Br1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Others
 Sof(Br1A)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.125) C2(0.125)
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_shelx_res_checksum              76792
_shelx_hkl_checksum              25606
_olex2_submission_special_instructions 'No special instructions were received'