Metal ion induced dual switchable dielectric and luminescent properties in hybrid halides
Liu, Jia; Han, Li-Jun; Shao, Ting; Su, Chang-Yuan; Chen, Ming; Huang, Pei-Zhi; Jia, Qiang-Qiang; Fu, Da-Wei; Lu, Hai-Feng; Dalton Transactions  (2022) –; doi:10.1039/D2DT02148J

data_7711297
_publ_section_title
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 Metal ion induced dual switchable dielectric and luminescent properties
 in hybrid halides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02148J
_journal_year                    2022
_chemical_formula_sum            'C24 H34 Bi2 Cl12 N3'
_chemical_formula_weight         1207.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.630(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5873(11)
_cell_length_b                   22.042(3)
_cell_length_c                   9.7222(12)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.31
_cell_volume                     2036.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            90347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.347
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    9.438
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       prism
_exptl_crystal_F_000             1138
_refine_diff_density_max         2.910
_refine_diff_density_min         -3.994
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+16.9586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5197
_reflns_number_total             8712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02148j2.cif
_cod_data_source_block           mo_LJ_20211026_6_273K_0m_a
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7711297
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35225
_shelx_hkl_checksum              91532
_publcif_funding_html
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