# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Ba2Gd2by3Mn2Te5
_database_code_depnum_ccdc_archive 'CCDC 1961083'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT972_Ba2Gd2by3Mn2Te5     
;
PROBLEM: Check Calcd Resid. Dens.0.39 angstrom From Ba1 ... I check
RESPONSE: This small residual density is
 not alarming since this structure is 
composed of heavy X-ray absorbing metals. 
It can be compared with the peak of one of the Te atoms of 257 eA-3.
;
# end Validation Reply Form 
# start Validation Reply Form
_vrf_PLAT077_Ba2Gd2by3Mn2Te5     
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ... I check
RESPONSE:The occupancy refinement of the Gd site reveals that this site is 
partially filled with site occupancy factor close to 66.667 %. 
Hence,unit cell contains non-integer number of atoms.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Barium gadolinium manganese telluride (2-0.667-2-5)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba2 Gd0.6667 Mn2 Te5'
_chemical_formula_sum            'Ba2 Gd0.67 Mn2 Te5'
_chemical_formula_weight         1127.39

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'
Gd Gd -0.1653 3.9035 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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                   15.246(3)
_cell_length_b                   4.5479(9)
_cell_length_c                   10.688(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.20(3)
_cell_angle_gamma                90
_cell_volume                     659.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1355
_cell_measurement_theta_min      2.7750
_cell_measurement_theta_max      30.2850

_exptl_crystal_description       block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    5.681
_exptl_crystal_F_000             929
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    21.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_exptl_absorpt_special_details   
'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_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  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_reflns_number            1715
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         30.819
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1048
_reflns_number_gt                978
_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       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0158P)²+30.3751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00136(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1048
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_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 0.17437(5) 0.0000 0.72809(8) 0.0268(2) Uani 1 2 d S T P . .
Gd1 Gd 0.0000 0.0000 0.0000 0.0198(2) Uani 0.6667 4 d S T P . .
Mn1 Mn 0.56300(12) 0.0000 0.30167(18) 0.0205(3) Uani 1 2 d S T P . .
Te1 Te 0.16410(5) 0.0000 0.31200(8) 0.0232(2) Uani 1 2 d S T P . .
Te2 Te 0.38556(5) 0.0000 0.06390(7) 0.01848(18) Uani 1 2 d S T P . .
Te3 Te 0.0000 0.5000 0.5000 0.0182(2) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0213(3) 0.0201(3) 0.0356(4) 0.000 0.0101(3) 0.000
Gd1 0.0199(5) 0.0188(5) 0.0191(5) 0.000 0.0076(4) 0.000
Mn1 0.0199(8) 0.0183(7) 0.0259(8) 0.000 0.0128(6) 0.000
Te1 0.0191(3) 0.0120(3) 0.0402(4) 0.000 0.0150(3) 0.000
Te2 0.0151(3) 0.0206(3) 0.0175(3) 0.000 0.0056(2) 0.000
Te3 0.0177(4) 0.0229(5) 0.0147(4) 0.000 0.0081(3) 0.000

_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 Te3 3.5010(11) 1_545 ?
Ba1 Te3 3.5010(11) . ?
Ba1 Te1 3.5190(9) 7_556 ?
Ba1 Te1 3.5190(9) 7_546 ?
Ba1 Te2 3.5615(19) 1_556 ?
Ba1 Te2 3.5784(9) 7_556 ?
Ba1 Te2 3.5784(9) 7_546 ?
Ba1 Ba1 4.5479(9) 1_545 ?
Ba1 Ba1 4.5479(9) 1_565 ?
Gd1 Te1 3.1229(16) . ?
Gd1 Te1 3.1229(16) 5 ?
Gd1 Te2 3.1258(6) 7 ?
Gd1 Te2 3.1258(6) 3_445 ?
Gd1 Te2 3.1258(6) 3_455 ?
Gd1 Te2 3.1258(6) 7_545 ?
Mn1 Te3 2.6975(17) 3_545 ?
Mn1 Te1 2.7209(11) 3 ?
Mn1 Te1 2.7209(11) 3_545 ?
Mn1 Te2 2.737(2) . ?
Te1 Mn1 2.7208(11) 3_445 ?
Te1 Mn1 2.7208(11) 3_455 ?
Te1 Ba1 3.5190(9) 7_556 ?
Te1 Ba1 3.5190(9) 7_546 ?
Te2 Gd1 3.1258(6) 3 ?
Te2 Gd1 3.1258(6) 3_545 ?
Te2 Ba1 3.5615(19) 1_554 ?
Te2 Ba1 3.5784(9) 7_556 ?
Te2 Ba1 3.5784(9) 7_546 ?
Te3 Mn1 2.6975(17) 7_556 ?
Te3 Mn1 2.6975(17) 3_455 ?
Te3 Ba1 3.5010(11) 5_556 ?
Te3 Ba1 3.5010(11) 1_565 ?
Te3 Ba1 3.5010(11) 5_566 ?

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
Te3 Ba1 Te3 81.01(3) 1_545 . ?
Te3 Ba1 Te1 133.30(3) 1_545 7_556 ?
Te3 Ba1 Te1 81.17(2) . 7_556 ?
Te3 Ba1 Te1 81.17(2) 1_545 7_546 ?
Te3 Ba1 Te1 133.30(3) . 7_546 ?
Te1 Ba1 Te1 80.51(3) 7_556 7_546 ?
Te3 Ba1 Te2 138.651(17) 1_545 1_556 ?
Te3 Ba1 Te2 138.651(17) . 1_556 ?
Te1 Ba1 Te2 76.24(3) 7_556 1_556 ?
Te1 Ba1 Te2 76.24(3) 7_546 1_556 ?
Te3 Ba1 Te2 121.14(3) 1_545 7_556 ?
Te3 Ba1 Te2 72.04(2) . 7_556 ?
Te1 Ba1 Te2 93.25(2) 7_556 7_556 ?
Te1 Ba1 Te2 151.39(3) 7_546 7_556 ?
Te2 Ba1 Te2 75.16(2) 1_556 7_556 ?
Te3 Ba1 Te2 72.04(2) 1_545 7_546 ?
Te3 Ba1 Te2 121.14(3) . 7_546 ?
Te1 Ba1 Te2 151.39(3) 7_556 7_546 ?
Te1 Ba1 Te2 93.25(2) 7_546 7_546 ?
Te2 Ba1 Te2 75.16(2) 1_556 7_546 ?
Te2 Ba1 Te2 78.91(3) 7_556 7_546 ?
Te3 Ba1 Ba1 49.495(16) 1_545 1_545 ?
Te3 Ba1 Ba1 130.506(16) . 1_545 ?
Te1 Ba1 Ba1 130.255(13) 7_556 1_545 ?
Te1 Ba1 Ba1 49.744(13) 7_546 1_545 ?
Te2 Ba1 Ba1 90.0 1_556 1_545 ?
Te2 Ba1 Ba1 129.455(13) 7_556 1_545 ?
Te2 Ba1 Ba1 50.545(13) 7_546 1_545 ?
Te3 Ba1 Ba1 130.506(16) 1_545 1_565 ?
Te3 Ba1 Ba1 49.495(16) . 1_565 ?
Te1 Ba1 Ba1 49.744(13) 7_556 1_565 ?
Te1 Ba1 Ba1 130.255(13) 7_546 1_565 ?
Te2 Ba1 Ba1 90.0 1_556 1_565 ?
Te2 Ba1 Ba1 50.545(13) 7_556 1_565 ?
Te2 Ba1 Ba1 129.455(13) 7_546 1_565 ?
Ba1 Ba1 Ba1 180.0 1_545 1_565 ?
Te1 Gd1 Te1 180.0 . 5 ?
Te1 Gd1 Te2 88.77(2) . 7 ?
Te1 Gd1 Te2 91.23(2) 5 7 ?
Te1 Gd1 Te2 91.23(2) . 3_445 ?
Te1 Gd1 Te2 88.77(2) 5 3_445 ?
Te2 Gd1 Te2 180.0 7 3_445 ?
Te1 Gd1 Te2 91.23(2) . 3_455 ?
Te1 Gd1 Te2 88.77(2) 5 3_455 ?
Te2 Gd1 Te2 86.65(2) 7 3_455 ?
Te2 Gd1 Te2 93.35(2) 3_445 3_455 ?
Te1 Gd1 Te2 88.77(2) . 7_545 ?
Te1 Gd1 Te2 91.23(2) 5 7_545 ?
Te2 Gd1 Te2 93.35(2) 7 7_545 ?
Te2 Gd1 Te2 86.65(2) 3_445 7_545 ?
Te2 Gd1 Te2 180.00(2) 3_455 7_545 ?
Te3 Mn1 Te1 111.51(4) 3_545 3 ?
Te3 Mn1 Te1 111.51(4) 3_545 3_545 ?
Te1 Mn1 Te1 113.39(6) 3 3_545 ?
Te3 Mn1 Te2 100.01(6) 3_545 . ?
Te1 Mn1 Te2 109.81(4) 3 . ?
Te1 Mn1 Te2 109.81(4) 3_545 . ?
Mn1 Te1 Mn1 113.39(6) 3_445 3_455 ?
Mn1 Te1 Gd1 78.12(4) 3_445 . ?
Mn1 Te1 Gd1 78.12(4) 3_455 . ?
Mn1 Te1 Ba1 161.82(4) 3_445 7_556 ?
Mn1 Te1 Ba1 82.53(3) 3_455 7_556 ?
Gd1 Te1 Ba1 97.68(3) . 7_556 ?
Mn1 Te1 Ba1 82.53(3) 3_445 7_546 ?
Mn1 Te1 Ba1 161.82(4) 3_455 7_546 ?
Gd1 Te1 Ba1 97.68(3) . 7_546 ?
Ba1 Te1 Ba1 80.51(3) 7_556 7_546 ?
Mn1 Te2 Gd1 77.84(3) . 3 ?
Mn1 Te2 Gd1 77.84(3) . 3_545 ?
Gd1 Te2 Gd1 93.35(2) 3 3_545 ?
Mn1 Te2 Ba1 171.99(4) . 1_554 ?
Gd1 Te2 Ba1 96.75(2) 3 1_554 ?
Gd1 Te2 Ba1 96.75(2) 3_545 1_554 ?
Mn1 Te2 Ba1 81.25(3) . 7_556 ?
Gd1 Te2 Ba1 89.999(19) 3 7_556 ?
Gd1 Te2 Ba1 157.60(3) 3_545 7_556 ?
Ba1 Te2 Ba1 104.84(2) 1_554 7_556 ?
Mn1 Te2 Ba1 81.25(3) . 7_546 ?
Gd1 Te2 Ba1 157.60(3) 3 7_546 ?
Gd1 Te2 Ba1 89.999(19) 3_545 7_546 ?
Ba1 Te2 Ba1 104.84(2) 1_554 7_546 ?
Ba1 Te2 Ba1 78.91(3) 7_556 7_546 ?
Mn1 Te3 Mn1 180.0 7_556 3_455 ?
Mn1 Te3 Ba1 83.26(3) 7_556 . ?
Mn1 Te3 Ba1 96.74(3) 3_455 . ?
Mn1 Te3 Ba1 96.74(3) 7_556 5_556 ?
Mn1 Te3 Ba1 83.26(3) 3_455 5_556 ?
Ba1 Te3 Ba1 98.99(3) . 5_556 ?
Mn1 Te3 Ba1 83.26(3) 7_556 1_565 ?
Mn1 Te3 Ba1 96.74(3) 3_455 1_565 ?
Ba1 Te3 Ba1 81.01(3) . 1_565 ?
Ba1 Te3 Ba1 180.0 5_556 1_565 ?
Mn1 Te3 Ba1 96.74(3) 7_556 5_566 ?
Mn1 Te3 Ba1 83.26(3) 3_455 5_566 ?
Ba1 Te3 Ba1 180.0 . 5_566 ?
Ba1 Te3 Ba1 81.01(3) 5_556 5_566 ?
Ba1 Te3 Ba1 98.99(3) 1_565 5_566 ?

_refine_diff_density_max         1.459
_refine_diff_density_min         -3.294
_refine_diff_density_rms         0.324

_shelx_res_file                  
;

    Ba2Gd2by3Mn2Te5.res created by SHELXL-2014/7


TITL Ba2Gd2/3Mn2Te5 in C2/m after absorption correction and structure tidy
CELL 0.71073 15.24552 4.54792 10.68765 90 117.197 90
ZERR 2 0.00305 0.00091 0.00214 0 0.03 0
LATT 7
SYMM -X,+Y,-Z
SFAC Ba Gd Mn Te
UNIT 4 1.3333 4 10

L.S. 4 0 0
PLAN  20
fmap 2 53
acta

WGHT    0.015800   30.375097
EXTI    0.001362
FVAR       0.10557
BA1   1    0.174375    0.000000    0.728089    10.50000    0.02126    0.02014 =
         0.03556    0.00000    0.01009    0.00000
GD1   2    0.000000    0.000000    0.000000    10.16667    0.01992    0.01876 =
         0.01914    0.00000    0.00765    0.00000
MN1   3    0.563002    0.000000    0.301674    10.50000    0.01993    0.01834 =
         0.02593    0.00000    0.01280    0.00000
TE1   4    0.164098    0.000000    0.312003    10.50000    0.01907    0.01198 =
         0.04019    0.00000    0.01497    0.00000
TE2   4    0.385562    0.000000    0.063904    10.50000    0.01511    0.02059 =
         0.01754    0.00000    0.00557    0.00000
TE3   4    0.000000    0.500000    0.500000    10.25000    0.01773    0.02293 =
         0.01471    0.00000    0.00814    0.00000
HKLF 4

REM  Ba2Gd2/3Mn2Te5 in C2/m after absorption correction and structure tidy
REM R1 =  0.0296 for     978 Fo > 4sig(Fo)  and  0.0318 for all    1048 data
REM     34 parameters refined using      0 restraints

END

WGHT      0.0158     30.3752

REM Highest difference peak  1.459,  deepest hole -3.294,  1-sigma level  0.324
Q1    1   0.1485  0.0000  0.2510  10.50000  0.05    1.14
Q2    1   0.6799  0.0000  0.3488  10.50000  0.05    0.85
Q3    1   0.4214  0.2056  0.0724  11.00000  0.05    0.80
Q4    1   0.1393 -0.1585  0.6580  11.00000  0.05    0.78
Q5    1   0.1776 -0.2198  0.7159  11.00000  0.05    0.78
Q6    1   0.2349 -0.2375  0.3762  11.00000  0.05    0.75
Q7    1   0.1841  0.0000  0.8413  10.50000  0.05    0.72
Q8    1  -0.0430  0.0000  0.0587  10.50000  0.05    0.68
Q9    1   0.1187  0.1427  0.0788  11.00000  0.05    0.68
Q10   1   0.0430  0.6067  0.6353  11.00000  0.05    0.68
Q11   1   0.1027  0.0000  0.6385  10.50000  0.05    0.67
Q12   1   0.6423  0.0000  0.4227  10.50000  0.05    0.66
Q13   1   0.1862  0.2109  0.3759  11.00000  0.05    0.63
Q14   1   0.0392  0.0000  0.2969  10.50000  0.05    0.61
Q15   1  -0.0855  0.2569  0.3860  11.00000  0.05    0.61
Q16   1   0.3208  0.0000  0.1630  10.50000  0.05    0.60
Q17   1   0.2425  0.0748  0.6332  11.00000  0.05    0.60
Q18   1   0.4569  0.0000  0.0042  10.50000  0.05    0.55
Q19   1   0.6142  0.2532  0.3674  11.00000  0.05    0.53
Q20   1   0.5912  0.0000  0.3678  10.50000  0.05    0.53
;
_shelx_res_checksum              85229
####################################################################### 
# 
# 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_Ba2Yb3by4Mn2Te5
_database_code_depnum_ccdc_archive 'CCDC 2049699'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2021-02-17 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Ba2Yb3by4Mn2Te5     
;
PROBLEM: Check Calcd Resid. Dens.0.62 angstrom From Te1 ... I check
RESPONSE: This small residual density is
 not alarming since this structure is 
composed of heavy X-ray absorbing metals. 
It can be compared with the peak of one of the Te atoms of 274 eA-3.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT077_Ba2Yb3by4Mn2Te5     
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ... I check
RESPONSE:The occupancy refinement of the Yb site reveals that this site is 
partially filled with site occupancy factor close to 75 %. 
Hence,unit cell contains non-integer number of atoms.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Barium ytterbium manganese telluride (2-0.7448-2-5)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.5(Ba4 Mn4 Te10 Yb1.49)'
_chemical_formula_sum            'Ba2 Mn2 Te5 Yb0.7448'
_chemical_formula_weight         1151.47

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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                   15.266(3)
_cell_length_b                   4.5784(9)
_cell_length_c                   10.664(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.92(3)
_cell_angle_gamma                90
_cell_volume                     664.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6830
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      30.56
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.754
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    23.578
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1045
_exptl_absorpt_correction_T_max  0.4373
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7087
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         32.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1278
_reflns_number_gt                1251
_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, SADABS and XPREP'
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0107P)²+13.0832P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00196(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1278
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_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
Ba01 Ba 0.17538(3) 0.000000 0.72820(5) 0.02135(12) Uani 1 2 d S T P . .
Yb01 Yb 0.000000 0.000000 0.000000 0.01950(19) Uani 0.745(3) 4 d S T . . .
Mn01 Mn 0.56160(8) 0.000000 0.29775(12) 0.0194(2) Uani 1 2 d S T P . .
Te01 Te 0.16387(4) 0.000000 0.31528(6) 0.02327(13) Uani 1 2 d S T P . .
Te02 Te 0.38440(3) 0.000000 0.06434(5) 0.02029(13) Uani 1 2 d S T P . .
Te03 Te 0.000000 0.500000 0.500000 0.01898(15) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba01 0.0176(2) 0.0166(2) 0.0279(2) 0.000 0.00859(16) 0.000
Yb01 0.0207(3) 0.0196(3) 0.0173(3) 0.000 0.0078(2) 0.000
Mn01 0.0185(5) 0.0177(5) 0.0226(5) 0.000 0.0099(4) 0.000
Te01 0.0191(2) 0.0149(2) 0.0370(3) 0.000 0.0137(2) 0.000
Te02 0.0170(2) 0.0231(2) 0.0178(2) 0.000 0.00522(16) 0.000
Te03 0.0191(3) 0.0231(3) 0.0147(3) 0.000 0.0076(2) 0.000

_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
Ba01 Te03 3.5258(10) 1_545 ?
Ba01 Te03 3.5258(10) . ?
Ba01 Te01 3.5366(7) 7_556 ?
Ba01 Te01 3.5366(7) 7_546 ?
Ba01 Te02 3.5602(17) 1_556 ?
Ba01 Te02 3.5772(7) 7_556 ?
Ba01 Te02 3.5772(7) 7_546 ?
Ba01 Ba01 4.5784(9) 1_545 ?
Ba01 Ba01 4.5784(9) 1_565 ?
Yb01 Te02 3.1498(5) 7 ?
Yb01 Te02 3.1498(5) 3_445 ?
Yb01 Te02 3.1498(6) 7_545 ?
Yb01 Te02 3.1498(6) 3_455 ?
Yb01 Te01 3.1539(14) 5 ?
Yb01 Te01 3.1539(14) . ?
Yb01 Mn01 3.6747(11) 3_455 ?
Yb01 Mn01 3.6747(11) 7_545 ?
Yb01 Mn01 3.6747(11) 7 ?
Yb01 Mn01 3.6747(11) 3_445 ?
Mn01 Te03 2.7153(12) 3_545 ?
Mn01 Te02 2.7233(17) . ?
Mn01 Te01 2.7292(8) 3 ?
Mn01 Te01 2.7292(8) 3_545 ?

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
Te03 Ba01 Te03 80.97(3) 1_545 . ?
Te03 Ba01 Te01 133.227(19) 1_545 7_556 ?
Te03 Ba01 Te01 81.05(2) . 7_556 ?
Te03 Ba01 Te01 81.05(2) 1_545 7_546 ?
Te03 Ba01 Te01 133.227(19) . 7_546 ?
Te01 Ba01 Te01 80.67(2) 7_556 7_546 ?
Te03 Ba01 Te02 138.534(16) 1_545 1_556 ?
Te03 Ba01 Te02 138.534(16) . 1_556 ?
Te01 Ba01 Te02 76.89(2) 7_556 1_556 ?
Te01 Ba01 Te02 76.89(2) 7_546 1_556 ?
Te03 Ba01 Te02 121.046(19) 1_545 7_556 ?
Te03 Ba01 Te02 71.62(2) . 7_556 ?
Te01 Ba01 Te02 93.06(2) 7_556 7_556 ?
Te01 Ba01 Te02 151.86(2) 7_546 7_556 ?
Te02 Ba01 Te02 74.967(19) 1_556 7_556 ?
Te03 Ba01 Te02 71.62(2) 1_545 7_546 ?
Te03 Ba01 Te02 121.046(19) . 7_546 ?
Te01 Ba01 Te02 151.86(2) 7_556 7_546 ?
Te01 Ba01 Te02 93.058(19) 7_546 7_546 ?
Te02 Ba01 Te02 74.967(19) 1_556 7_546 ?
Te02 Ba01 Te02 79.57(2) 7_556 7_546 ?
Te03 Ba01 Ba01 49.514(15) 1_545 1_545 ?
Te03 Ba01 Ba01 130.486(15) . 1_545 ?
Te01 Ba01 Ba01 130.337(11) 7_556 1_545 ?
Te01 Ba01 Ba01 49.662(10) 7_546 1_545 ?
Te02 Ba01 Ba01 90.0 1_556 1_545 ?
Te02 Ba01 Ba01 129.787(11) 7_556 1_545 ?
Te02 Ba01 Ba01 50.213(10) 7_546 1_545 ?
Te03 Ba01 Ba01 130.486(14) 1_545 1_565 ?
Te03 Ba01 Ba01 49.514(14) . 1_565 ?
Te01 Ba01 Ba01 49.662(11) 7_556 1_565 ?
Te01 Ba01 Ba01 130.337(11) 7_546 1_565 ?
Te02 Ba01 Ba01 90.0 1_556 1_565 ?
Te02 Ba01 Ba01 50.213(10) 7_556 1_565 ?
Te02 Ba01 Ba01 129.787(10) 7_546 1_565 ?
Ba01 Ba01 Ba01 180.0 1_545 1_565 ?
Te02 Yb01 Te02 180.000(14) 7 3_445 ?
Te02 Yb01 Te02 93.23(2) 7 7_545 ?
Te02 Yb01 Te02 86.77(2) 3_445 7_545 ?
Te02 Yb01 Te02 86.77(2) 7 3_455 ?
Te02 Yb01 Te02 93.23(2) 3_445 3_455 ?
Te02 Yb01 Te02 180.000(14) 7_545 3_455 ?
Te02 Yb01 Te01 91.144(19) 7 5 ?
Te02 Yb01 Te01 88.856(19) 3_445 5 ?
Te02 Yb01 Te01 91.144(18) 7_545 5 ?
Te02 Yb01 Te01 88.856(18) 3_455 5 ?
Te02 Yb01 Te01 88.855(19) 7 . ?
Te02 Yb01 Te01 91.145(19) 3_445 . ?
Te02 Yb01 Te01 88.855(19) 7_545 . ?
Te02 Yb01 Te01 91.145(19) 3_455 . ?
Te01 Yb01 Te01 180.0 5 . ?
Te02 Yb01 Mn01 77.64(2) 7 3_455 ?
Te02 Yb01 Mn01 102.36(2) 3_445 3_455 ?
Te02 Yb01 Mn01 133.75(3) 7_545 3_455 ?
Te02 Yb01 Mn01 46.25(3) 3_455 3_455 ?
Te01 Yb01 Mn01 133.658(19) 5 3_455 ?
Te01 Yb01 Mn01 46.34(2) . 3_455 ?
Te02 Yb01 Mn01 102.36(2) 7 7_545 ?
Te02 Yb01 Mn01 77.64(2) 3_445 7_545 ?
Te02 Yb01 Mn01 46.25(3) 7_545 7_545 ?
Te02 Yb01 Mn01 133.75(3) 3_455 7_545 ?
Te01 Yb01 Mn01 46.342(19) 5 7_545 ?
Te01 Yb01 Mn01 133.658(19) . 7_545 ?
Mn01 Yb01 Mn01 180.00(4) 3_455 7_545 ?
Te02 Yb01 Mn01 46.25(3) 7 7 ?
Te02 Yb01 Mn01 133.75(3) 3_445 7 ?
Te02 Yb01 Mn01 102.36(2) 7_545 7 ?
Te02 Yb01 Mn01 77.64(2) 3_455 7 ?
Te01 Yb01 Mn01 46.34(2) 5 7 ?
Te01 Yb01 Mn01 133.658(19) . 7 ?
Mn01 Yb01 Mn01 102.93(3) 3_455 7 ?
Mn01 Yb01 Mn01 77.07(3) 7_545 7 ?
Te02 Yb01 Mn01 133.75(3) 7 3_445 ?
Te02 Yb01 Mn01 46.25(3) 3_445 3_445 ?
Te02 Yb01 Mn01 77.64(2) 7_545 3_445 ?
Te02 Yb01 Mn01 102.36(2) 3_455 3_445 ?
Te01 Yb01 Mn01 133.658(19) 5 3_445 ?
Te01 Yb01 Mn01 46.342(19) . 3_445 ?
Mn01 Yb01 Mn01 77.07(3) 3_455 3_445 ?
Mn01 Yb01 Mn01 102.93(3) 7_545 3_445 ?
Mn01 Yb01 Mn01 180.00(4) 7 3_445 ?
Te03 Mn01 Te02 99.68(4) 3_545 . ?
Te03 Mn01 Te01 109.80(3) 3_545 3 ?
Te02 Mn01 Te01 111.30(3) . 3 ?
Te03 Mn01 Te01 109.80(3) 3_545 3_545 ?
Te02 Mn01 Te01 111.30(3) . 3_545 ?
Te01 Mn01 Te01 114.02(5) 3 3_545 ?
Te03 Mn01 Yb01 129.88(3) 3_545 3_545 ?
Te02 Mn01 Yb01 56.67(3) . 3_545 ?
Te01 Mn01 Yb01 119.76(4) 3 3_545 ?
Te01 Mn01 Yb01 56.73(3) 3_545 3_545 ?
Te03 Mn01 Yb01 129.88(3) 3_545 3 ?
Te02 Mn01 Yb01 56.67(3) . 3 ?
Te01 Mn01 Yb01 56.73(3) 3 3 ?
Te01 Mn01 Yb01 119.76(4) 3_545 3 ?
Yb01 Mn01 Yb01 77.07(3) 3_545 3 ?
Mn01 Te01 Mn01 114.02(5) 3_445 3_455 ?
Mn01 Te01 Yb01 76.93(3) 3_445 . ?
Mn01 Te01 Yb01 76.93(3) 3_455 . ?
Mn01 Te01 Ba01 160.62(3) 3_445 7_556 ?
Mn01 Te01 Ba01 81.80(3) 3_455 7_556 ?
Yb01 Te01 Ba01 97.05(2) . 7_556 ?
Mn01 Te01 Ba01 81.80(3) 3_445 7_546 ?
Mn01 Te01 Ba01 160.61(3) 3_455 7_546 ?
Yb01 Te01 Ba01 97.05(2) . 7_546 ?
Ba01 Te01 Ba01 80.68(2) 7_556 7_546 ?
Mn01 Te02 Yb01 77.08(2) . 3 ?
Mn01 Te02 Yb01 77.08(2) . 3_545 ?
Yb01 Te02 Yb01 93.23(2) 3 3_545 ?
Mn01 Te02 Ba01 170.72(3) . 1_554 ?
Yb01 Te02 Ba01 96.650(18) 3 1_554 ?
Yb01 Te02 Ba01 96.650(18) 3_545 1_554 ?
Mn01 Te02 Ba01 81.99(3) . 7_556 ?
Yb01 Te02 Ba01 89.691(18) 3 7_556 ?
Yb01 Te02 Ba01 157.634(19) 3_545 7_556 ?
Ba01 Te02 Ba01 105.034(18) 1_554 7_556 ?
Mn01 Te02 Ba01 81.99(3) . 7_546 ?
Yb01 Te02 Ba01 157.634(19) 3 7_546 ?
Yb01 Te02 Ba01 89.691(18) 3_545 7_546 ?
Ba01 Te02 Ba01 105.034(19) 1_554 7_546 ?
Ba01 Te02 Ba01 79.57(2) 7_556 7_546 ?
Mn01 Te03 Mn01 180.0 7_556 3_455 ?
Mn01 Te03 Ba01 83.08(2) 7_556 . ?
Mn01 Te03 Ba01 96.92(2) 3_455 . ?
Mn01 Te03 Ba01 96.92(3) 7_556 5_556 ?
Mn01 Te03 Ba01 83.08(3) 3_455 5_556 ?
Ba01 Te03 Ba01 99.03(3) . 5_556 ?
Mn01 Te03 Ba01 83.08(3) 7_556 1_565 ?
Mn01 Te03 Ba01 96.92(3) 3_455 1_565 ?
Ba01 Te03 Ba01 80.97(3) . 1_565 ?
Ba01 Te03 Ba01 180.000(15) 5_556 1_565 ?
Mn01 Te03 Ba01 96.92(3) 7_556 5_566 ?
Mn01 Te03 Ba01 83.08(3) 3_455 5_566 ?
Ba01 Te03 Ba01 180.0 . 5_566 ?
Ba01 Te03 Ba01 80.97(3) 5_556 5_566 ?
Ba01 Te03 Ba01 99.03(3) 1_565 5_566 ?

_refine_diff_density_max         3.926
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.280

_shelx_res_file                  
;
TITL Ba2Yb3/4Mn2Te5 in C2/m after absorption correction and structure tidy
    Ba2Yb3by4Mn2Te5.res
    created by SHELXL-2018/3 at 02:11:32 on 13-Feb-2021
CELL 0.71073 15.2658 4.5784 10.6643 90 116.919 90
ZERR 2 0.003 0.0009 0.0021 0 0.03 0
LATT 7
SYMM -X,+Y,-Z
SFAC Ba Mn Te Yb
UNIT 4 4 10 1.49

L.S. 6 0 0
PLAN  2
list 4
fmap 2 53
acta

WGHT    0.010700   13.083200
EXTI    0.001958
FVAR       0.22731
BA01  1    0.175383    0.000000    0.728203    10.50000    0.01758    0.01664 =
         0.02788    0.00000    0.00859    0.00000
YB01  4    0.000000    0.000000    0.000000     0.18622    0.02068    0.01964 =
         0.01730    0.00000    0.00782    0.00000
MN01  2    0.561601    0.000000    0.297748    10.50000    0.01851    0.01774 =
         0.02264    0.00000    0.00987    0.00000
TE01  3    0.163874    0.000000    0.315284    10.50000    0.01908    0.01490 =
         0.03702    0.00000    0.01373    0.00000
TE02  3    0.384404    0.000000    0.064337    10.50000    0.01695    0.02309 =
         0.01782    0.00000    0.00522    0.00000
TE03  3    0.000000    0.500000    0.500000    10.25000    0.01915    0.02310 =
         0.01465    0.00000    0.00762    0.00000
HKLF 4




REM  Ba2Yb3/4Mn2Te5 in C2/m after absorption correction and structure tidy
REM wR2 = 0.0673, GooF = S = 1.154, Restrained GooF = 1.154 for all data
REM R1 = 0.0281 for 1251 Fo > 4sig(Fo) and 0.0288 for all 1278 data
REM 35 parameters refined using 0 restraints

END

WGHT      0.0107     13.0829

REM Highest difference peak  3.926,  deepest hole -1.756,  1-sigma level  0.280
Q1    1   0.1423  0.0000  0.2425  10.50000  0.05    3.93
Q2    1  -0.0237  0.0000 -0.0797  10.50000  0.05    1.80
;
_shelx_res_checksum              73905
####################################################################### 
# 
# 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_Ba2Pr2by3Mn2Te5
_database_code_depnum_ccdc_archive 'CCDC 2049695'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Ba2Pr2by3Mn2Te5     
;
PROBLEM: Check Calcd Resid. Dens.0.63 angstrom From Te01 ... I check
RESPONSE: This small residual density is
 not alarming since this structure is 
composed of heavy X-ray absorbing metals. 
It can be compared with the peak of one of the Te atoms of 223 eA-3.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT972_Ba2Pr2by3Mn2Te5     
;
PROBLEM: Check Calcd Resid. Dens.0.41 angstrom From Ba01 ... I check
RESPONSE: This small residual density is
 not alarming since this structure is 
composed of heavy X-ray absorbing metals. 
It can be compared with the peak of one of the Te atoms of 223 eA-3.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT077_Ba2Pr2by3Mn2Te5     
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ... I check
RESPONSE:The occupancy refinement of the Pr site reveals that this site is 
partially filled with site occupancy factor close to 66.667 %. 
Hence,unit cell contains non-integer number of atoms.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'Barium praseodomium manganese telluride (2-0.667-2-5)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba2 Pr0.6667 Mn2 Te5'
_chemical_formula_sum            'Ba2 Mn2 Pr0.66 Te5'
_chemical_formula_weight         1116.27

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'
Pr Pr -0.2180 2.8214 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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                   15.268(3)
_cell_length_b                   4.5817(9)
_cell_length_c                   10.737(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.23(3)
_cell_angle_gamma                90
_cell_volume                     667.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3920
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      30.56
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    5.551
_exptl_crystal_F_000             922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    20.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3865
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'multi-scan(SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3563
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         31.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             1211
_reflns_number_gt                1107
_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, SADABS and XPREP'
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0199P)²+22.5849P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1211
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_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
Ba01 Ba 0.17486(4) 0.000000 0.72576(7) 0.02645(18) Uani 1 2 d S T P . .
Pr01 Pr 0.000000 0.000000 0.000000 0.0204(2) Uani 0.6667 4 d S T P . .
Mn01 Mn 0.56260(11) 0.000000 0.30161(15) 0.0214(3) Uani 1 2 d S T P . .
Te01 Te 0.16438(5) 0.000000 0.31604(7) 0.02503(18) Uani 1 2 d S T P . .
Te02 Te 0.38396(4) 0.000000 0.06589(6) 0.01964(16) Uani 1 2 d S T P . .
Te03 Te 0.000000 0.500000 0.500000 0.01895(19) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba01 0.0222(3) 0.0183(3) 0.0355(3) 0.000 0.0102(2) 0.000
Pr01 0.0218(5) 0.0188(4) 0.0194(4) 0.000 0.0084(4) 0.000
Mn01 0.0225(7) 0.0186(6) 0.0262(6) 0.000 0.0137(5) 0.000
Te01 0.0214(3) 0.0129(3) 0.0425(4) 0.000 0.0161(3) 0.000
Te02 0.0174(3) 0.0203(3) 0.0186(3) 0.000 0.0060(2) 0.000
Te03 0.0196(4) 0.0228(4) 0.0152(3) 0.000 0.0086(3) 0.000

_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
Ba01 Te03 3.5114(11) 1_545 ?
Ba01 Te03 3.5114(11) . ?
Ba01 Te01 3.5329(8) 7_556 ?
Ba01 Te01 3.5329(8) 7_546 ?
Ba01 Te02 3.5861(18) 1_556 ?
Ba01 Te02 3.5913(8) 7_556 ?
Ba01 Te02 3.5913(8) 7_546 ?
Ba01 Ba01 4.5817(9) 1_545 ?
Ba01 Ba01 4.5817(9) 1_565 ?
Pr01 Te01 3.1654(15) 5 ?
Pr01 Te01 3.1654(15) . ?
Pr01 Te02 3.1676(6) 7 ?
Pr01 Te02 3.1676(6) 3_445 ?
Pr01 Te02 3.1676(6) 3_455 ?
Pr01 Te02 3.1676(6) 7_545 ?
Mn01 Te03 2.7043(15) 3_545 ?
Mn01 Te01 2.7325(9) 3 ?
Mn01 Te01 2.7325(9) 3_545 ?
Mn01 Te02 2.744(2) . ?

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
Te03 Ba01 Te03 81.45(3) 1_545 . ?
Te03 Ba01 Te01 133.50(2) 1_545 7_556 ?
Te03 Ba01 Te01 80.93(2) . 7_556 ?
Te03 Ba01 Te01 80.93(2) 1_545 7_546 ?
Te03 Ba01 Te01 133.50(2) . 7_546 ?
Te01 Ba01 Te01 80.85(2) 7_556 7_546 ?
Te03 Ba01 Te02 138.111(16) 1_545 1_556 ?
Te03 Ba01 Te02 138.111(16) . 1_556 ?
Te01 Ba01 Te02 77.45(2) 7_556 1_556 ?
Te01 Ba01 Te02 77.45(2) 7_546 1_556 ?
Te03 Ba01 Te02 121.22(2) 1_545 7_556 ?
Te03 Ba01 Te02 71.70(2) . 7_556 ?
Te01 Ba01 Te02 92.97(2) 7_556 7_556 ?
Te01 Ba01 Te02 151.52(3) 7_546 7_556 ?
Te02 Ba01 Te02 74.07(2) 1_556 7_556 ?
Te03 Ba01 Te02 71.70(2) 1_545 7_546 ?
Te03 Ba01 Te02 121.22(2) . 7_546 ?
Te01 Ba01 Te02 151.52(3) 7_556 7_546 ?
Te01 Ba01 Te02 92.97(2) 7_546 7_546 ?
Te02 Ba01 Te02 74.07(2) 1_556 7_546 ?
Te02 Ba01 Te02 79.27(2) 7_556 7_546 ?
Te03 Ba01 Ba01 49.277(16) 1_545 1_545 ?
Te03 Ba01 Ba01 130.724(15) . 1_545 ?
Te01 Ba01 Ba01 130.423(12) 7_556 1_545 ?
Te01 Ba01 Ba01 49.577(12) 7_546 1_545 ?
Te02 Ba01 Ba01 90.0 1_556 1_545 ?
Te02 Ba01 Ba01 129.635(12) 7_556 1_545 ?
Te02 Ba01 Ba01 50.365(12) 7_546 1_545 ?
Te03 Ba01 Ba01 130.724(15) 1_545 1_565 ?
Te03 Ba01 Ba01 49.277(15) . 1_565 ?
Te01 Ba01 Ba01 49.577(12) 7_556 1_565 ?
Te01 Ba01 Ba01 130.423(12) 7_546 1_565 ?
Te02 Ba01 Ba01 90.0 1_556 1_565 ?
Te02 Ba01 Ba01 50.365(12) 7_556 1_565 ?
Te02 Ba01 Ba01 129.635(12) 7_546 1_565 ?
Ba01 Ba01 Ba01 180.0 1_545 1_565 ?
Te01 Pr01 Te01 180.0 5 . ?
Te01 Pr01 Te02 90.62(2) 5 7 ?
Te01 Pr01 Te02 89.38(2) . 7 ?
Te01 Pr01 Te02 89.38(2) 5 3_445 ?
Te01 Pr01 Te02 90.62(2) . 3_445 ?
Te02 Pr01 Te02 180.000(18) 7 3_445 ?
Te01 Pr01 Te02 89.38(2) 5 3_455 ?
Te01 Pr01 Te02 90.62(2) . 3_455 ?
Te02 Pr01 Te02 87.36(2) 7 3_455 ?
Te02 Pr01 Te02 92.64(2) 3_445 3_455 ?
Te01 Pr01 Te02 90.62(2) 5 7_545 ?
Te01 Pr01 Te02 89.38(2) . 7_545 ?
Te02 Pr01 Te02 92.64(2) 7 7_545 ?
Te02 Pr01 Te02 87.36(2) 3_445 7_545 ?
Te02 Pr01 Te02 180.000(18) 3_455 7_545 ?
Te03 Mn01 Te01 110.62(4) 3_545 3 ?
Te03 Mn01 Te01 110.62(4) 3_545 3_545 ?
Te01 Mn01 Te01 113.94(6) 3 3_545 ?
Te03 Mn01 Te02 99.56(5) 3_545 . ?
Te01 Mn01 Te02 110.60(4) 3 . ?
Te01 Mn01 Te02 110.60(4) 3_545 . ?
Mn01 Te01 Mn01 113.94(6) 3_445 3_455 ?
Mn01 Te01 Pr01 77.75(4) 3_445 . ?
Mn01 Te01 Pr01 77.75(4) 3_455 . ?
Mn01 Te01 Ba01 161.18(3) 3_445 7_556 ?
Mn01 Te01 Ba01 81.91(3) 3_455 7_556 ?
Pr01 Te01 Ba01 96.89(3) . 7_556 ?
Mn01 Te01 Ba01 81.91(3) 3_445 7_546 ?
Mn01 Te01 Ba01 161.18(3) 3_455 7_546 ?
Pr01 Te01 Ba01 96.89(3) . 7_546 ?
Ba01 Te01 Ba01 80.85(2) 7_556 7_546 ?
Mn01 Te02 Pr01 77.55(3) . 3 ?
Mn01 Te02 Pr01 77.55(3) . 3_545 ?
Pr01 Te02 Pr01 92.64(2) 3 3_545 ?
Mn01 Te02 Ba01 170.22(4) . 1_554 ?
Pr01 Te02 Ba01 95.79(2) 3 1_554 ?
Pr01 Te02 Ba01 95.79(2) 3_545 1_554 ?
Mn01 Te02 Ba01 81.48(3) . 7_556 ?
Pr01 Te02 Ba01 90.149(18) 3 7_556 ?
Pr01 Te02 Ba01 157.71(2) 3_545 7_556 ?
Ba01 Te02 Ba01 105.93(2) 1_554 7_556 ?
Mn01 Te02 Ba01 81.48(3) . 7_546 ?
Pr01 Te02 Ba01 157.71(2) 3 7_546 ?
Pr01 Te02 Ba01 90.149(19) 3_545 7_546 ?
Ba01 Te02 Ba01 105.93(2) 1_554 7_546 ?
Ba01 Te02 Ba01 79.27(2) 7_556 7_546 ?
Mn01 Te03 Mn01 180.0 7_556 3_455 ?
Mn01 Te03 Ba01 83.53(3) 7_556 . ?
Mn01 Te03 Ba01 96.47(3) 3_455 . ?
Mn01 Te03 Ba01 96.47(3) 7_556 5_556 ?
Mn01 Te03 Ba01 83.53(3) 3_455 5_556 ?
Ba01 Te03 Ba01 98.55(3) . 5_556 ?
Mn01 Te03 Ba01 83.53(3) 7_556 1_565 ?
Mn01 Te03 Ba01 96.47(3) 3_455 1_565 ?
Ba01 Te03 Ba01 81.45(3) . 1_565 ?
Ba01 Te03 Ba01 180.00(2) 5_556 1_565 ?
Mn01 Te03 Ba01 96.47(3) 7_556 5_566 ?
Mn01 Te03 Ba01 83.53(3) 3_455 5_566 ?
Ba01 Te03 Ba01 180.0 . 5_566 ?
Ba01 Te03 Ba01 81.45(3) 5_556 5_566 ?
Ba01 Te03 Ba01 98.55(3) 1_565 5_566 ?

_refine_diff_density_max         3.698
_refine_diff_density_min         -2.824
_refine_diff_density_rms         0.301

_shelx_res_file                  
;
TITL Ba2Pr2/3Mn2Te5 in C2/m after absorption correction and structure tidy
    Ba4Pr2by3Mn4Te10final.res
    created by SHELXL-2017/1 at 15:35:54 on 04-Dec-2020

CELL 0.71073 15.2679 4.5817 10.7366 90 117.227 90
ZERR 2 0.003 0.0009 0.0022 0 0.03 0
LATT 7
SYMM -X,+Y,-Z
SFAC Ba  Pr Mn Te
UNIT 4 1.33 4 10

L.S. 4
PLAN  2
list 4
fmap 2 53
acta
WGHT    0.019900   22.584900
EXTI    0.003458
FVAR       0.29979
BA01  1    0.174865    0.000000    0.725761    10.50000    0.02218    0.01827 =
         0.03546    0.00000    0.01022    0.00000
PR01  2    0.000000    0.000000    0.000000    10.16668    0.02179    0.01880 =
         0.01939    0.00000    0.00835    0.00000
MN01  3    0.562598    0.000000    0.301607    10.50000    0.02252    0.01856 =
         0.02619    0.00000    0.01367    0.00000
TE01  4    0.164376    0.000000    0.316035    10.50000    0.02141    0.01290 =
         0.04253    0.00000    0.01614    0.00000
TE02  4    0.383961    0.000000    0.065885    10.50000    0.01744    0.02033 =
         0.01856    0.00000    0.00601    0.00000
TE03  4    0.000000    0.500000    0.500000    10.25000    0.01961    0.02283 =
         0.01515    0.00000    0.00859    0.00000
HKLF 4




REM  Ba2Pr2/3Mn2Te5 in C2/m after absorption correction and structure tidy
REM R1 =  0.0315 for    1107 Fo > 4sig(Fo)  and  0.0352 for all    1211 data
REM     34 parameters refined using      0 restraints

END

WGHT      0.0199     22.5850

REM Highest difference peak  3.698,  deepest hole -2.824,  1-sigma level  0.301
Q1    1   0.1407  0.0000  0.2494  10.50000  0.05    3.70
Q2    1   0.1005  0.0000  0.6431  10.50000  0.05    1.03
;
_shelx_res_checksum              38034
