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_7711294
_publ_section_title
;
 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            'C16 H22 Cl6 Mn N2'
_chemical_formula_weight         509.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
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_cell_formula_units_Z            2
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_cell_length_b                   8.088(5)
_cell_length_c                   20.838(13)
_cell_measurement_reflns_used    718
_cell_measurement_temperature    358(2)
_cell_measurement_theta_max      16.85
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      358(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2221
_diffrn_reflns_av_unetI/netI     0.2347
_diffrn_reflns_Laue_measured_fraction_full 0.944
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13388
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.970
_exptl_absorpt_coefficient_mu    1.277
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1974
_refine_ls_R_factor_gt           0.0889
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1685
_reflns_number_total             3820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02148j2.cif
_cod_data_source_block           mo_lj_20210729_9_358k_2_0m_a
_cod_original_cell_volume        1147.4(12)
_cod_database_code               7711294
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14795
_shelx_hkl_checksum              89948