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_7711295
_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 H20 Cl6 Mn N2'
_chemical_formula_weight         507.98
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.064(5)
_cell_angle_beta                 94.901(4)
_cell_angle_gamma                110.014(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5849(13)
_cell_length_b                   7.7567(16)
_cell_length_c                   21.082(4)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    365(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.88
_cell_volume                     1154.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      365(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36542
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    1.269
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0458P)^2^+0.4154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3259
_reflns_number_total             5302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02148j2.cif
_cod_data_source_block           mo_LJ_20210729_9_365K_0m_a
_cod_database_code               7711295
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92787
_shelx_hkl_checksum              96645