# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 2114147'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba4 Mn2 Si2 Te9'
_chemical_formula_weight         1863.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

_vrf_PLAT971_final               
;
PROBLEM: Check Calcd Resid. Dens. 1.00A From Te2 6.10 eA-3
RESPONSE: The residual electron densities of 6.10 eA-3 and 4.03 eA-3 are
not alarming given that the structure contains heavy X-ray absorbing
elements, such as Ba, Si, Mn, and Te. The residual electron 
density near heavy atoms could be an artifact due to the 
limitation of absorption corrections. The observed electron densities
are not much when compared with the 181 eA-3 peak of Te3.
;
_vrf_PLAT097_final               
;
PROBLEM: Large Reported Max. (Positive) Residual Density 5.66 eA-3
RESPONSE: The residual electron density of 5.66 eA-3 is not
alarming given that the structure contains heavy X-ray absorbing
elements, such as Ba, Si, Mn, and Te.This residual electron 
density near a heavier Te atom could be an artifact due to the 
limitation of absorption corrections. This residual electron density
is not much when compared with 181 eA-3 peak of Te3.
;


_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'

_cell_length_a                   13.4690(6)
_cell_length_b                   8.7223(4)
_cell_length_c                   10.0032(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1175.18(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      32.23

_exptl_crystal_description       irregular
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    5.267
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    18.669
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4071
_exptl_absorpt_correction_T_max  0.6183
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            31843
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1815
_reflns_number_gt                1624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+12.9185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1815
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ba1 Ba 0.17871(2) 0.61493(4) 0.26159(3) 0.01671(8) Uani 1 1 d . . . . .
Si1 Si 0.06968(15) 0.0788(2) 0.000000 0.0149(4) Uani 1 2 d S T P . .
Mn1 Mn 0.03115(19) 0.1750(3) 0.500000 0.0238(5) Uani 0.5 2 d S T P . .
Mn2 Mn 0.000000 0.000000 0.3517(3) 0.0209(5) Uani 0.5 2 d S T P . .
Te1 Te 0.06236(3) 0.24474(4) 0.20542(4) 0.01754(9) Uani 1 1 d . . . . .
Te2 Te 0.16709(4) 0.92455(6) 0.500000 0.01734(11) Uani 1 2 d S T P . .
Te3 Te 0.21454(4) 0.90113(5) 0.000000 0.01478(10) Uani 1 2 d S T P . .
Te4 Te 0.000000 0.500000 0.500000 0.01808(15) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ba1 Te1 3.5151(5) 2_565 ?
Ba1 Te3 3.5204(5) 7_655 ?
Ba1 Te4 3.5335(3) . ?
Ba1 Te2 3.5719(5) 7_655 ?
Ba1 Te2 3.6062(5) . ?
Ba1 Te1 3.6329(5) . ?
Ba1 Te3 3.6485(5) . ?
Ba1 Te1 3.7096(5) 7_665 ?
Ba1 Ba1 4.7652(3) 7_665 ?
Ba1 Ba1 4.7653(3) 7_655 ?
Ba1 Ba1 4.7696(7) 6_556 ?
Si1 Si1 2.327(4) 5 ?
Si1 Te3 2.492(2) 1_545 ?
Si1 Te1 2.5151(13) 6 ?
Si1 Te1 2.5151(13) . ?
Mn1 Mn2 2.170(3) . ?
Mn1 Mn2 2.170(3) 5_556 ?
Mn1 Te2 2.808(3) 5_566 ?
Mn1 Te2 2.851(3) 1_545 ?
Mn1 Te4 2.865(3) . ?
Mn1 Te1 3.0381(8) . ?
Mn1 Te1 3.0381(8) 6_556 ?
Mn1 Mn1 3.166(5) 5_556 ?
Mn2 Te1 2.7207(14) 2 ?
Mn2 Te1 2.7207(14) . ?
Mn2 Te2 2.7749(15) 1_545 ?
Mn2 Te2 2.7749(15) 5_566 ?
Mn2 Mn2 2.968(5) 5_556 ?

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
Te1 Ba1 Te3 116.289(13) 2_565 7_655 ?
Te1 Ba1 Te4 65.007(8) 2_565 . ?
Te3 Ba1 Te4 129.022(12) 7_655 . ?
Te1 Ba1 Te2 143.679(13) 2_565 7_655 ?
Te3 Ba1 Te2 90.717(11) 7_655 7_655 ?
Te4 Ba1 Te2 79.256(10) . 7_655 ?
Te1 Ba1 Te2 78.748(12) 2_565 . ?
Te3 Ba1 Te2 154.958(15) 7_655 . ?
Te4 Ba1 Te2 74.726(10) . . ?
Te2 Ba1 Te2 86.093(10) 7_655 . ?
Te1 Ba1 Te1 83.472(11) 2_565 . ?
Te3 Ba1 Te1 65.818(11) 7_655 . ?
Te4 Ba1 Te1 63.794(8) . . ?
Te2 Ba1 Te1 86.611(13) 7_655 . ?
Te2 Ba1 Te1 138.519(13) . . ?
Te1 Ba1 Te3 76.660(12) 2_565 . ?
Te3 Ba1 Te3 77.014(8) 7_655 . ?
Te4 Ba1 Te3 140.198(12) . . ?
Te2 Ba1 Te3 136.057(14) 7_655 . ?
Te2 Ba1 Te3 88.148(11) . . ?
Te1 Ba1 Te3 123.657(13) . . ?
Te1 Ba1 Te1 137.554(11) 2_565 7_665 ?
Te3 Ba1 Te1 70.431(11) 7_655 7_665 ?
Te4 Ba1 Te1 146.022(12) . 7_665 ?
Te2 Ba1 Te1 72.324(11) 7_655 7_665 ?
Te2 Ba1 Te1 84.976(12) . 7_665 ?
Te1 Ba1 Te1 130.798(13) . 7_665 ?
Te3 Ba1 Te1 63.780(11) . 7_665 ?
Te1 Ba1 Ba1 93.071(9) 2_565 7_665 ?
Te3 Ba1 Ba1 108.676(11) 7_655 7_665 ?
Te4 Ba1 Ba1 122.287(7) . 7_665 ?
Te2 Ba1 Ba1 101.019(12) 7_655 7_665 ?
Te2 Ba1 Ba1 48.098(8) . 7_665 ?
Te1 Ba1 Ba1 170.854(8) . 7_665 ?
Te3 Ba1 Ba1 47.198(8) . 7_665 ?
Te1 Ba1 Ba1 48.836(9) 7_665 7_665 ?
Te1 Ba1 Ba1 133.704(11) 2_565 7_655 ?
Te3 Ba1 Ba1 49.502(8) 7_655 7_655 ?
Te4 Ba1 Ba1 90.852(6) . 7_655 ?
Te2 Ba1 Ba1 48.714(9) 7_655 7_655 ?
Te2 Ba1 Ba1 134.655(9) . 7_655 ?
Te1 Ba1 Ba1 50.238(7) . 7_655 ?
Te3 Ba1 Ba1 124.950(10) . 7_655 ?
Te1 Ba1 Ba1 84.286(11) 7_665 7_655 ?
Ba1 Ba1 Ba1 132.467(14) 7_665 7_655 ?
Te1 Ba1 Ba1 99.201(8) 2_565 6_556 ?
Te3 Ba1 Ba1 138.015(8) 7_655 6_556 ?
Te4 Ba1 Ba1 47.554(5) . 6_556 ?
Te2 Ba1 Ba1 48.113(8) 7_655 6_556 ?
Te2 Ba1 Ba1 48.601(8) . 6_556 ?
Te1 Ba1 Ba1 98.899(8) . 6_556 ?
Te3 Ba1 Ba1 135.825(8) . 6_556 ?
Te1 Ba1 Ba1 98.713(8) 7_665 6_556 ?
Ba1 Ba1 Ba1 90.0 7_665 6_556 ?
Ba1 Ba1 Ba1 90.0 7_655 6_556 ?
Si1 Si1 Te3 105.31(12) 5 1_545 ?
Si1 Si1 Te1 107.96(7) 5 6 ?
Te3 Si1 Te1 112.87(5) 1_545 6 ?
Si1 Si1 Te1 107.96(7) 5 . ?
Te3 Si1 Te1 112.87(5) 1_545 . ?
Te1 Si1 Te1 109.57(8) 6 . ?
Mn2 Mn1 Mn2 86.29(14) . 5_556 ?
Mn2 Mn1 Te2 66.33(7) . 5_566 ?
Mn2 Mn1 Te2 66.33(7) 5_556 5_566 ?
Mn2 Mn1 Te2 65.48(7) . 1_545 ?
Mn2 Mn1 Te2 65.48(7) 5_556 1_545 ?
Te2 Mn1 Te2 111.95(9) 5_566 1_545 ?
Mn2 Mn1 Te4 131.88(8) . . ?
Mn2 Mn1 Te4 131.88(8) 5_556 . ?
Te2 Mn1 Te4 99.60(8) 5_566 . ?
Te2 Mn1 Te4 148.45(10) 1_545 . ?
Mn2 Mn1 Te1 60.28(5) . . ?
Mn2 Mn1 Te1 146.19(11) 5_556 . ?
Te2 Mn1 Te1 101.16(5) 5_566 . ?
Te2 Mn1 Te1 93.70(5) 1_545 . ?
Te4 Mn1 Te1 79.76(5) . . ?
Mn2 Mn1 Te1 146.19(11) . 6_556 ?
Mn2 Mn1 Te1 60.28(5) 5_556 6_556 ?
Te2 Mn1 Te1 101.16(5) 5_566 6_556 ?
Te2 Mn1 Te1 93.70(5) 1_545 6_556 ?
Te4 Mn1 Te1 79.76(5) . 6_556 ?
Te1 Mn1 Te1 151.83(10) . 6_556 ?
Mn2 Mn1 Mn1 43.15(7) . 5_556 ?
Mn2 Mn1 Mn1 43.15(7) 5_556 5_556 ?
Te2 Mn1 Mn1 56.62(8) 5_566 5_556 ?
Te2 Mn1 Mn1 55.33(8) 1_545 5_556 ?
Te4 Mn1 Mn1 156.21(14) . 5_556 ?
Te1 Mn1 Mn1 103.28(5) . 5_556 ?
Te1 Mn1 Mn1 103.28(5) 6_556 5_556 ?
Mn1 Mn2 Mn1 93.71(14) . 5_556 ?
Mn1 Mn2 Te1 168.34(10) . 2 ?
Mn1 Mn2 Te1 75.88(5) 5_556 2 ?
Mn1 Mn2 Te1 75.88(5) . . ?
Mn1 Mn2 Te1 168.34(10) 5_556 . ?
Te1 Mn2 Te1 114.95(9) 2 . ?
Mn1 Mn2 Te2 69.17(8) . 1_545 ?
Mn1 Mn2 Te2 67.93(8) 5_556 1_545 ?
Te1 Mn2 Te2 110.598(13) 2 1_545 ?
Te1 Mn2 Te2 102.900(12) . 1_545 ?
Mn1 Mn2 Te2 67.93(8) . 5_566 ?
Mn1 Mn2 Te2 69.17(8) 5_556 5_566 ?
Te1 Mn2 Te2 102.901(12) 2 5_566 ?
Te1 Mn2 Te2 110.598(13) . 5_566 ?
Te2 Mn2 Te2 115.34(9) 1_545 5_566 ?
Mn1 Mn2 Mn2 46.85(7) . 5_556 ?
Mn1 Mn2 Mn2 46.85(7) 5_556 5_556 ?
Te1 Mn2 Mn2 122.53(5) 2 5_556 ?
Te1 Mn2 Mn2 122.53(5) . 5_556 ?
Te2 Mn2 Mn2 57.67(5) 1_545 5_556 ?
Te2 Mn2 Mn2 57.67(5) 5_566 5_556 ?
Si1 Te1 Mn2 90.00(6) . . ?
Si1 Te1 Mn1 133.05(6) . . ?
Mn2 Te1 Mn1 43.84(7) . . ?
Si1 Te1 Ba1 111.54(5) . 2_565 ?
Mn2 Te1 Ba1 84.382(12) . 2_565 ?
Mn1 Te1 Ba1 77.69(5) . 2_565 ?
Si1 Te1 Ba1 128.38(4) . . ?
Mn2 Te1 Ba1 138.36(5) . . ?
Mn1 Te1 Ba1 95.02(5) . . ?
Ba1 Te1 Ba1 93.682(11) 2_565 . ?
Si1 Te1 Ba1 84.91(5) . 7_655 ?
Mn2 Te1 Ba1 88.241(13) . 7_655 ?
Mn1 Te1 Ba1 85.53(5) . 7_655 ?
Ba1 Te1 Ba1 161.891(16) 2_565 7_655 ?
Ba1 Te1 Ba1 80.926(8) . 7_655 ?
Mn2 Te2 Mn2 64.66(9) 1_565 5_566 ?
Mn2 Te2 Mn1 45.74(5) 1_565 5_566 ?
Mn2 Te2 Mn1 45.74(5) 5_566 5_566 ?
Mn2 Te2 Mn1 45.35(5) 1_565 1_565 ?
Mn2 Te2 Mn1 45.35(5) 5_566 1_565 ?
Mn1 Te2 Mn1 68.05(9) 5_566 1_565 ?
Mn2 Te2 Ba1 135.92(3) 1_565 4_556 ?
Mn2 Te2 Ba1 90.24(4) 5_566 4_556 ?
Mn1 Te2 Ba1 134.17(2) 5_566 4_556 ?
Mn1 Te2 Ba1 90.98(4) 1_565 4_556 ?
Mn2 Te2 Ba1 90.24(4) 1_565 7_665 ?
Mn2 Te2 Ba1 135.92(3) 5_566 7_665 ?
Mn1 Te2 Ba1 134.17(2) 5_566 7_665 ?
Mn1 Te2 Ba1 90.98(4) 1_565 7_665 ?
Ba1 Te2 Ba1 83.773(15) 4_556 7_665 ?
Mn2 Te2 Ba1 81.90(3) 1_565 . ?
Mn2 Te2 Ba1 124.50(3) 5_566 . ?
Mn1 Te2 Ba1 79.03(4) 5_566 . ?
Mn1 Te2 Ba1 127.00(3) 1_565 . ?
Ba1 Te2 Ba1 139.857(16) 4_556 . ?
Ba1 Te2 Ba1 83.188(9) 7_665 . ?
Mn2 Te2 Ba1 124.50(3) 1_565 6_556 ?
Mn2 Te2 Ba1 81.90(3) 5_566 6_556 ?
Mn1 Te2 Ba1 79.03(4) 5_566 6_556 ?
Mn1 Te2 Ba1 127.00(3) 1_565 6_556 ?
Ba1 Te2 Ba1 83.188(9) 4_556 6_556 ?
Ba1 Te2 Ba1 139.856(16) 7_665 6_556 ?
Ba1 Te2 Ba1 82.799(16) . 6_556 ?
Si1 Te3 Ba1 89.44(3) 1_565 7_665 ?
Si1 Te3 Ba1 89.44(3) 1_565 4 ?
Ba1 Te3 Ba1 96.033(16) 7_665 4 ?
Si1 Te3 Ba1 108.79(3) 1_565 . ?
Ba1 Te3 Ba1 83.300(9) 7_665 . ?
Ba1 Te3 Ba1 161.731(16) 4 . ?
Si1 Te3 Ba1 108.79(3) 1_565 6 ?
Ba1 Te3 Ba1 161.730(16) 7_665 6 ?
Ba1 Te3 Ba1 83.300(9) 4 6 ?
Ba1 Te3 Ba1 91.650(15) . 6 ?
Mn1 Te4 Mn1 180.0 5_566 . ?
Mn1 Te4 Ba1 79.58(4) 5_566 . ?
Mn1 Te4 Ba1 100.42(4) . . ?
Mn1 Te4 Ba1 79.58(4) 5_566 6_556 ?
Mn1 Te4 Ba1 100.42(4) . 6_556 ?
Ba1 Te4 Ba1 84.893(11) . 6_556 ?
Mn1 Te4 Ba1 100.42(4) 5_566 2_565 ?
Mn1 Te4 Ba1 79.58(4) . 2_565 ?
Ba1 Te4 Ba1 95.107(11) . 2_565 ?
Ba1 Te4 Ba1 180.0 6_556 2_565 ?
Mn1 Te4 Ba1 100.42(4) 5_566 5_566 ?
Mn1 Te4 Ba1 79.58(4) . 5_566 ?
Ba1 Te4 Ba1 180.0 . 5_566 ?
Ba1 Te4 Ba1 95.107(11) 6_556 5_566 ?
Ba1 Te4 Ba1 84.893(11) 2_565 5_566 ?

_refine_diff_density_max         5.665
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.278

