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#$Date: 2021-04-28 00:41:44 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518636
loop_
_publ_author_name
'Yan, Siyu'
'Tang, Kaixin'
'Lin, Yuejian'
'Ren, Yuanhang'
'Tian, Wanli'
'Chen, Hua'
'Lin, Tingting'
'Qiu, Longzhen'
'Pan, Xiaoyong'
'Wang, Weizhi'
_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            'Br2 Cl3 Cs3 Mn'
_chemical_formula_weight         719.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4660(11)
_cell_length_b                   9.4660(11)
_cell_length_c                   14.999(4)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.72
_cell_volume                     1344.0(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.636
_diffrn_reflns_theta_min         2.716
_exptl_absorpt_coefficient_mu    15.475
_exptl_absorpt_correction_T_max  0.207
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.558
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0062(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0267
_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/[σ²(Fo²)+(0.0299P)²+11.8778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                394
_reflns_number_total             405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nz1c00250_si_006.cif
_cod_data_source_block           mo_200909ca_a
_cod_original_cell_volume        1344.0(5)
_cod_database_code               4518636
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.090
_shelx_estimated_absorpt_t_max   0.258
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.16272(4) 0.33728(4) 0.500000 0.0271(3) Uani 1 4 d S T P . .
Cs2 Cs 0.500000 0.500000 0.750000 0.0407(4) Uani 1 8 d S T P . .
Br1 Br 0.500000 0.500000 0.500000 0.0323(4) Uani 1 8 d S T P . .
Mn1 Mn 0.500000 0.000000 0.750000 0.0233(5) Uani 1 8 d S T P . .
Cl1 Cl 0.35577(11) 0.14423(11) 0.65523(11) 0.0389(4) Uani 0.75 2 d S T P . .
Br2 Br 0.35577(11) 0.14423(11) 0.65523(11) 0.0389(4) Uani 0.25 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cs1 Cl1 84.03(6) . 18_556 ?
Cl1 Cs1 Br1 75.825(10) . . ?
Cl1 Cs1 Br1 75.825(10) 18_556 . ?
Cl1 Cs1 Br1 75.825(10) . 13_545 ?
Cl1 Cs1 Br1 75.825(10) 18_556 13_545 ?
Br1 Cs1 Br1 141.510(17) . 13_545 ?
Cl1 Cs1 Cl1 148.461(18) . 20_556 ?
Cl1 Cs1 Cl1 90.92(4) 18_556 20_556 ?
Br1 Cs1 Cl1 132.97(2) . 20_556 ?
Br1 Cs1 Cl1 72.758(18) 13_545 20_556 ?
Cl1 Cs1 Cl1 90.92(4) . 4_565 ?
Cl1 Cs1 Cl1 148.461(18) 18_556 4_565 ?
Br1 Cs1 Cl1 72.758(18) . 4_565 ?
Br1 Cs1 Cl1 132.97(2) 13_545 4_565 ?
Cl1 Cs1 Cl1 108.48(3) 20_556 4_565 ?
Cl1 Cs1 Cl1 148.461(18) . 19_566 ?
Cl1 Cs1 Cl1 90.92(4) 18_556 19_566 ?
Br1 Cs1 Cl1 72.758(18) . 19_566 ?
Br1 Cs1 Cl1 132.97(2) 13_545 19_566 ?
Cl1 Cs1 Cl1 62.39(4) 20_556 19_566 ?
Cl1 Cs1 Cl1 77.31(4) 4_565 19_566 ?
Cl1 Cs1 Cl1 90.92(4) . 3 ?
Cl1 Cs1 Cl1 148.461(18) 18_556 3 ?
Br1 Cs1 Cl1 132.97(2) . 3 ?
Br1 Cs1 Cl1 72.758(18) 13_545 3 ?
Cl1 Cs1 Cl1 77.31(4) 20_556 3 ?
Cl1 Cs1 Cl1 62.39(4) 4_565 3 ?
Cl1 Cs1 Cl1 108.48(3) 19_566 3 ?
Cl1 Cs1 Mn1 78.14(3) . 25_556 ?
Cl1 Cs1 Mn1 162.17(3) 18_556 25_556 ?
Br1 Cs1 Mn1 99.530(3) . 25_556 ?
Br1 Cs1 Mn1 99.530(3) 13_545 25_556 ?
Cl1 Cs1 Mn1 104.27(3) 20_556 25_556 ?
Cl1 Cs1 Mn1 33.52(2) 4_565 25_556 ?
Cl1 Cs1 Mn1 104.27(3) 19_566 25_556 ?
Cl1 Cs1 Mn1 33.52(2) 3 25_556 ?
Cl1 Cs1 Mn1 162.17(3) . 9_454 ?
Cl1 Cs1 Mn1 78.14(3) 18_556 9_454 ?
Br1 Cs1 Mn1 99.530(3) . 9_454 ?
Br1 Cs1 Mn1 99.530(3) 13_545 9_454 ?
Cl1 Cs1 Mn1 33.52(2) 20_556 9_454 ?
Cl1 Cs1 Mn1 104.27(3) 4_565 9_454 ?
Cl1 Cs1 Mn1 33.52(2) 19_566 9_454 ?
Cl1 Cs1 Mn1 104.27(3) 3 9_454 ?
Mn1 Cs1 Mn1 119.693(19) 25_556 9_454 ?
Cl1 Cs1 Cs1 137.98(3) . 17_566 ?
Cl1 Cs1 Cs1 137.98(3) 18_556 17_566 ?
Br1 Cs1 Cs1 109.245(9) . 17_566 ?
Br1 Cs1 Cs1 109.245(9) 13_545 17_566 ?
Cl1 Cs1 Cs1 54.240(17) 20_556 17_566 ?
Cl1 Cs1 Cs1 54.240(17) 4_565 17_566 ?
Cl1 Cs1 Cs1 54.240(17) 19_566 17_566 ?
Cl1 Cs1 Cs1 54.240(17) 3 17_566 ?
Mn1 Cs1 Cs1 59.846(10) 25_556 17_566 ?
Mn1 Cs1 Cs1 59.846(10) 9_454 17_566 ?
Br1 Cs2 Br1 180.0 5_656 . ?
Br1 Cs2 Cl1 68.64(2) 5_656 26_556 ?
Br1 Cs2 Cl1 111.36(2) . 26_556 ?
Br1 Cs2 Cl1 68.64(2) 5_656 28_556 ?
Br1 Cs2 Cl1 111.36(2) . 28_556 ?
Cl1 Cs2 Cl1 82.375(15) 26_556 28_556 ?
Br1 Cs2 Cl1 111.36(2) 5_656 4_565 ?
Br1 Cs2 Cl1 68.64(2) . 4_565 ?
Cl1 Cs2 Cl1 139.04(4) 26_556 4_565 ?
Cl1 Cs2 Cl1 61.88(4) 28_556 4_565 ?
Br1 Cs2 Cl1 111.36(2) 5_656 2_665 ?
Br1 Cs2 Cl1 68.64(2) . 2_665 ?
Cl1 Cs2 Cl1 61.88(4) 26_556 2_665 ?
Cl1 Cs2 Cl1 60.67(4) 28_556 2_665 ?
Cl1 Cs2 Cl1 82.375(15) 4_565 2_665 ?
Br1 Cs2 Cl1 68.64(2) 5_656 25_556 ?
Br1 Cs2 Cl1 111.36(2) . 25_556 ?
Cl1 Cs2 Cl1 137.28(4) 26_556 25_556 ?
Cl1 Cs2 Cl1 82.375(15) 28_556 25_556 ?
Cl1 Cs2 Cl1 60.67(4) 4_565 25_556 ?
Cl1 Cs2 Cl1 137.45(4) 2_665 25_556 ?
Br1 Cs2 Cl1 68.64(2) 5_656 27_556 ?
Br1 Cs2 Cl1 111.36(2) . 27_556 ?
Cl1 Cs2 Cl1 82.375(15) 26_556 27_556 ?
Cl1 Cs2 Cl1 137.28(4) 28_556 27_556 ?
Cl1 Cs2 Cl1 137.45(4) 4_565 27_556 ?
Cl1 Cs2 Cl1 139.04(4) 2_665 27_556 ?
Cl1 Cs2 Cl1 82.375(15) 25_556 27_556 ?
Br1 Cs2 Cl1 111.36(2) 5_656 3_655 ?
Br1 Cs2 Cl1 68.64(2) . 3_655 ?
Cl1 Cs2 Cl1 60.67(4) 26_556 3_655 ?
Cl1 Cs2 Cl1 137.45(4) 28_556 3_655 ?
Cl1 Cs2 Cl1 137.28(4) 4_565 3_655 ?
Cl1 Cs2 Cl1 82.375(15) 2_665 3_655 ?
Cl1 Cs2 Cl1 139.04(4) 25_556 3_655 ?
Cl1 Cs2 Cl1 61.88(4) 27_556 3_655 ?
Br1 Cs2 Cl1 111.36(2) 5_656 . ?
Br1 Cs2 Cl1 68.64(2) . . ?
Cl1 Cs2 Cl1 137.45(4) 26_556 . ?
Cl1 Cs2 Cl1 139.04(4) 28_556 . ?
Cl1 Cs2 Cl1 82.375(15) 4_565 . ?
Cl1 Cs2 Cl1 137.28(4) 2_665 . ?
Cl1 Cs2 Cl1 61.88(4) 25_556 . ?
Cl1 Cs2 Cl1 60.67(4) 27_556 . ?
Cl1 Cs2 Cl1 82.375(15) 3_655 . ?
Br1 Cs2 Cs1 136.609(8) 5_656 . ?
Br1 Cs2 Cs1 43.391(9) . . ?
Cl1 Cs2 Cs1 154.58(2) 26_556 . ?
Cl1 Cs2 Cs1 107.81(2) 28_556 . ?
Cl1 Cs2 Cs1 46.03(2) 4_565 . ?
Cl1 Cs2 Cs1 102.09(2) 2_665 . ?
Cl1 Cs2 Cs1 68.05(3) 25_556 . ?
Cl1 Cs2 Cs1 102.92(2) 27_556 . ?
Cl1 Cs2 Cs1 99.49(2) 3_655 . ?
Cl1 Cs2 Cs1 42.37(2) . . ?
Cs1 Br1 Cs1 180.0 . 17_666 ?
Cs1 Br1 Cs1 90.0 . 19_566 ?
Cs1 Br1 Cs1 90.0 17_666 19_566 ?
Cs1 Br1 Cs1 90.0 . 3_655 ?
Cs1 Br1 Cs1 90.0 17_666 3_655 ?
Cs1 Br1 Cs1 180.0 19_566 3_655 ?
Cs1 Br1 Cs2 90.0 . 17_666 ?
Cs1 Br1 Cs2 90.0 17_666 17_666 ?
Cs1 Br1 Cs2 90.0 19_566 17_666 ?
Cs1 Br1 Cs2 90.0 3_655 17_666 ?
Cs1 Br1 Cs2 90.0 . . ?
Cs1 Br1 Cs2 90.0 17_666 . ?
Cs1 Br1 Cs2 90.0 19_566 . ?
Cs1 Br1 Cs2 90.0 3_655 . ?
Cs2 Br1 Cs2 180.0 17_666 . ?
Cl1 Mn1 Cl1 110.58(4) 27_556 2_655 ?
Cl1 Mn1 Cl1 107.28(8) 27_556 28_546 ?
Cl1 Mn1 Cl1 110.58(4) 2_655 28_546 ?
Cl1 Mn1 Cl1 110.58(4) 27_556 . ?
Cl1 Mn1 Cl1 107.28(8) 2_655 . ?
Cl1 Mn1 Cl1 110.58(4) 28_546 . ?
Cl1 Mn1 Cs1 156.51(4) 27_556 19_556 ?
Cl1 Mn1 Cs1 59.16(3) 2_655 19_556 ?
Cl1 Mn1 Cs1 96.21(4) 28_546 19_556 ?
Cl1 Mn1 Cs1 59.16(3) . 19_556 ?
Cl1 Mn1 Cs1 59.16(3) 27_556 25_556 ?
Cl1 Mn1 Cs1 156.51(4) 2_655 25_556 ?
Cl1 Mn1 Cs1 59.16(3) 28_546 25_556 ?
Cl1 Mn1 Cs1 96.21(4) . 25_556 ?
Cs1 Mn1 Cs1 138.390(13) 19_556 25_556 ?
Cl1 Mn1 Cs1 59.16(3) 27_556 9_545 ?
Cl1 Mn1 Cs1 96.21(4) 2_655 9_545 ?
Cl1 Mn1 Cs1 59.16(3) 28_546 9_545 ?
Cl1 Mn1 Cs1 156.51(4) . 9_545 ?
Cs1 Mn1 Cs1 138.390(13) 19_556 9_545 ?
Cs1 Mn1 Cs1 60.307(19) 25_556 9_545 ?
Cl1 Mn1 Cs1 96.21(4) 27_556 3_655 ?
Cl1 Mn1 Cs1 59.16(3) 2_655 3_655 ?
Cl1 Mn1 Cs1 156.51(4) 28_546 3_655 ?
Cl1 Mn1 Cs1 59.16(3) . 3_655 ?
Cs1 Mn1 Cs1 60.31(2) 19_556 3_655 ?
Cs1 Mn1 Cs1 138.390(13) 25_556 3_655 ?
Cs1 Mn1 Cs1 138.390(13) 9_545 3_655 ?
Mn1 Cl1 Cs1 174.34(7) . . ?
Mn1 Cl1 Cs1 87.32(4) . 19_556 ?
Cs1 Cl1 Cs1 88.09(3) . 19_556 ?
Mn1 Cl1 Cs1 87.32(4) . 3_655 ?
Cs1 Cl1 Cs1 88.09(3) . 3_655 ?
Cs1 Cl1 Cs1 71.52(4) 19_556 3_655 ?
Mn1 Cl1 Cs2 94.37(3) . . ?
Cs1 Cl1 Cs2 88.52(2) . . ?
Cs1 Cl1 Cs2 156.45(4) 19_556 . ?
Cs1 Cl1 Cs2 85.082(13) 3_655 . ?
Mn1 Cl1 Cs2 94.37(3) . 25_556 ?
Cs1 Cl1 Cs2 88.52(2) . 25_556 ?
Cs1 Cl1 Cs2 85.082(13) 19_556 25_556 ?
Cs1 Cl1 Cs2 156.45(4) 3_655 25_556 ?
Cs2 Cl1 Cs2 118.12(4) . 25_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Cl1 3.4785(15) . ?
Cs1 Cl1 3.4786(15) 18_556 ?
Cs1 Br1 3.5448(5) . ?
Cs1 Br1 3.5448(5) 13_545 ?
Cs1 Cl1 3.7275(15) 20_556 ?
Cs1 Cl1 3.7275(15) 4_565 ?
Cs1 Cl1 3.7275(15) 19_566 ?
Cs1 Cl1 3.7275(15) 3 ?
Cs1 Mn1 4.3366(9) 25_556 ?
Cs1 Mn1 4.3366(9) 9_454 ?
Cs1 Cs1 4.3567(12) 17_566 ?
Cs2 Br1 3.7498(10) 5_656 ?
Cs2 Br1 3.7497(10) . ?
Cs2 Cl1 3.9020(10) 26_556 ?
Cs2 Cl1 3.9020(10) 28_556 ?
Cs2 Cl1 3.9020(10) 4_565 ?
Cs2 Cl1 3.9020(10) 2_665 ?
Cs2 Cl1 3.9020(10) 25_556 ?
Cs2 Cl1 3.9020(10) 27_556 ?
Cs2 Cl1 3.9020(10) 3_655 ?
Cs2 Cl1 3.9020(10) . ?
Mn1 Cl1 2.3975(14) 27_556 ?
Mn1 Cl1 2.3975(13) 2_655 ?
Mn1 Cl1 2.3975(14) 28_546 ?
Mn1 Cl1 2.3975(13) . ?
