Light-Emitting Diodes with Manganese Halide Tetrahedron Embedded in Anti-Perovskites
Yan, Siyu; Tang, Kaixin; Lin, Yuejian; Ren, Yuanhang; Tian, Wanli; Chen, Hua; Lin, Tingting; Qiu, Longzhen; Pan, Xiaoyong; Wang, Weizhi; ACS Energy Letters  (2021) 1901–1911; doi:10.1021/acsenergylett.1c00250

data_4518634
_publ_section_title
;
 Light-Emitting Diodes with Manganese Halide Tetrahedron Embedded in
 Anti-Perovskites
;
_journal_name_full               'ACS Energy Letters'
_journal_page_first              1901
_journal_page_last               1911
_journal_paper_doi               10.1021/acsenergylett.1c00250
_journal_year                    2021
_chemical_formula_sum            'Cl2 Cs3 I3 Mn'
_chemical_formula_weight         905.27
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_Hall           'P 4ab 2ab'
_space_group_name_H-M_alt        'P 4 21 2'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4125(4)
_cell_length_b                   14.4125(4)
_cell_length_c                   15.2106(7)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.41
_cell_volume                     3159.55(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         1.947
_exptl_absorpt_coefficient_mu    13.801
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.806
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         5.125
_refine_diff_density_min         -2.360
_refine_diff_density_rms         0.854
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1385
_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^)+(0.1850P)^2^+198.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3953
_refine_ls_wR_factor_ref         0.4101
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2925
_reflns_number_total             3512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz1c00250_si_008.cif
_cod_data_source_block           mo_210302b_a
_cod_original_cell_volume        3159.5(2)
_cod_database_code               4518634
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.151
_shelx_estimated_absorpt_t_max   0.216
_shelx_res_checksum              93247
_shelx_hkl_checksum              7667