# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_BaCu579Se061Te639
_database_code_depnum_ccdc_archive 'CCDC 1910413'
loop_
_audit_author_name
_audit_author_address
'Holger Kleinke'
;University of Waterloo
Canada
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba Cu5.79 Se0.61 Te6.39'
_chemical_formula_sum            'Ba Cu5.79 Se0.61 Te6.39'
_chemical_formula_weight         1369.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3'

_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, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   6.9858(5)
_cell_length_b                   6.9858(5)
_cell_length_c                   6.9858(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     340.92(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    850
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.668
_exptl_crystal_F_000             577
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    26.685
_shelx_estimated_absorpt_T_min   0.415
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            727
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.916
_diffrn_reflns_theta_max         29.895
_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             205
_reflns_number_gt                167
_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 kappa APEX II'
_computing_cell_refinement       "SMART, 'Bruker APEX II"
_computing_data_reduction        "SAINT, 'Bruker APEX II"
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+0.6510P] 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         205
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0376
_refine_ls_wR_factor_gt          0.0356
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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 0.500000 0.500000 0.500000 0.0203(3) Uani 1 24 d S T P . .
Cu1 Cu 0.19990(11) 0.19990(11) 0.19990(11) 0.0259(5) Uani 0.724(3) 3 d S T . .
.
Se2 Se 0.000000 0.000000 0.000000 0.0452(10) Uani 0.61(2) 24 d S T P . .
Te2 Te 0.000000 0.000000 0.000000 0.0452(10) Uani 0.39(2) 24 d S T P . .
Te1 Te 0.30029(8) 0.000000 0.500000 0.01676(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
Ba1 0.0203(3) 0.0203(3) 0.0203(3) 0.000 0.000 0.000
Cu1 0.0259(5) 0.0259(5) 0.0259(5) 0.0004(4) 0.0004(4) 0.0004(4)
Se2 0.0452(10) 0.0452(10) 0.0452(10) 0.000 0.000 0.000
Te2 0.0452(10) 0.0452(10) 0.0452(10) 0.000 0.000 0.000
Te1 0.0149(3) 0.0174(3) 0.0179(3) 0.000 0.000 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 Cu1 3.6312(14) . ?
Ba1 Cu1 3.6312(14) 13_666 ?
Ba1 Cu1 3.6312(14) 16_655 ?
Ba1 Cu1 3.6312(14) 4_566 ?
Ba1 Cu1 3.6312(14) 15_565 ?
Ba1 Cu1 3.6312(14) 3_656 ?
Ba1 Cu1 3.6312(14) 14_556 ?
Ba1 Cu1 3.6312(14) 2_665 ?
Ba1 Te1 3.7612(3) . ?
Ba1 Te1 3.7612(3) 13_666 ?
Ba1 Te1 3.7612(3) 9 ?
Ba1 Te1 3.7612(3) 5 ?
Te1 Cu1 2.6148(5) . ?
Te1 Cu1 2.6148(5) 15 ?
Te1 Cu1 2.6148(5) 14_556 ?
Te1 Cu1 2.6148(5) 4_556 ?
Te1 Te1 2.7903(11) 13_656 ?
Se2 Cu1 2.4187(13) 13 ?
Se2 Cu1 2.4187(13) 15 ?
Se2 Cu1 2.4187(13) 3 ?
Se2 Cu1 2.4187(13) 2 ?
Se2 Cu1 2.4187(13) 14 ?
Se2 Cu1 2.4187(13) 16 ?
Se2 Cu1 2.4187(13) 4 ?
Se2 Cu1 2.4187(13) . ?
Cu1 Cu1 2.7929(15) 16 ?
Cu1 Cu1 2.7929(16) 15 ?
Cu1 Cu1 2.7929(16) 14 ?

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
Cu1 Ba1 Cu1 180.00(2) . 13_666 ?
Cu1 Ba1 Cu1 70.5 . 16_655 ?
Cu1 Ba1 Cu1 109.5 13_666 16_655 ?
Cu1 Ba1 Cu1 109.5 . 4_566 ?
Cu1 Ba1 Cu1 70.5 13_666 4_566 ?
Cu1 Ba1 Cu1 180.0 16_655 4_566 ?
Cu1 Ba1 Cu1 70.5 . 15_565 ?
Cu1 Ba1 Cu1 109.5 13_666 15_565 ?
Cu1 Ba1 Cu1 109.5 16_655 15_565 ?
Cu1 Ba1 Cu1 70.5 4_566 15_565 ?
Cu1 Ba1 Cu1 109.5 . 3_656 ?
Cu1 Ba1 Cu1 70.5 13_666 3_656 ?
Cu1 Ba1 Cu1 70.5 16_655 3_656 ?
Cu1 Ba1 Cu1 109.5 4_566 3_656 ?
Cu1 Ba1 Cu1 180.00(2) 15_565 3_656 ?
Cu1 Ba1 Cu1 70.5 . 14_556 ?
Cu1 Ba1 Cu1 109.5 13_666 14_556 ?
Cu1 Ba1 Cu1 109.5 16_655 14_556 ?
Cu1 Ba1 Cu1 70.5 4_566 14_556 ?
Cu1 Ba1 Cu1 109.5 15_565 14_556 ?
Cu1 Ba1 Cu1 70.5 3_656 14_556 ?
Cu1 Ba1 Cu1 109.5 . 2_665 ?
Cu1 Ba1 Cu1 70.5 13_666 2_665 ?
Cu1 Ba1 Cu1 70.5 16_655 2_665 ?
Cu1 Ba1 Cu1 109.5 4_566 2_665 ?
Cu1 Ba1 Cu1 70.5 15_565 2_665 ?
Cu1 Ba1 Cu1 109.5 3_656 2_665 ?
Cu1 Ba1 Cu1 180.0 14_556 2_665 ?
Cu1 Ba1 Te1 41.382(4) . . ?
Cu1 Ba1 Te1 138.618(4) 13_666 . ?
Cu1 Ba1 Te1 71.216(6) 16_655 . ?
Cu1 Ba1 Te1 108.784(6) 4_566 . ?
Cu1 Ba1 Te1 108.784(6) 15_565 . ?
Cu1 Ba1 Te1 71.216(6) 3_656 . ?
Cu1 Ba1 Te1 41.382(4) 14_556 . ?
Cu1 Ba1 Te1 138.618(4) 2_665 . ?
Cu1 Ba1 Te1 138.618(4) . 13_666 ?
Cu1 Ba1 Te1 41.382(4) 13_666 13_666 ?
Cu1 Ba1 Te1 108.784(6) 16_655 13_666 ?
Cu1 Ba1 Te1 71.216(6) 4_566 13_666 ?
Cu1 Ba1 Te1 71.216(6) 15_565 13_666 ?
Cu1 Ba1 Te1 108.784(6) 3_656 13_666 ?
Cu1 Ba1 Te1 138.618(4) 14_556 13_666 ?
Cu1 Ba1 Te1 41.382(4) 2_665 13_666 ?
Te1 Ba1 Te1 180.0 . 13_666 ?
Cu1 Ba1 Te1 41.382(4) . 9 ?
Cu1 Ba1 Te1 138.618(4) 13_666 9 ?
Cu1 Ba1 Te1 108.784(6) 16_655 9 ?
Cu1 Ba1 Te1 71.216(6) 4_566 9 ?
Cu1 Ba1 Te1 41.382(4) 15_565 9 ?
Cu1 Ba1 Te1 138.618(4) 3_656 9 ?
Cu1 Ba1 Te1 71.216(6) 14_556 9 ?
Cu1 Ba1 Te1 108.784(6) 2_665 9 ?
Te1 Ba1 Te1 69.851(6) . 9 ?
Te1 Ba1 Te1 110.150(6) 13_666 9 ?
Cu1 Ba1 Te1 41.382(4) . 5 ?
Cu1 Ba1 Te1 138.618(4) 13_666 5 ?
Cu1 Ba1 Te1 41.382(4) 16_655 5 ?
Cu1 Ba1 Te1 138.618(4) 4_566 5 ?
Cu1 Ba1 Te1 71.216(6) 15_565 5 ?
Cu1 Ba1 Te1 108.784(6) 3_656 5 ?
Cu1 Ba1 Te1 108.784(6) 14_556 5 ?
Cu1 Ba1 Te1 71.216(6) 2_665 5 ?
Te1 Ba1 Te1 69.850(6) . 5 ?
Te1 Ba1 Te1 110.150(6) 13_666 5 ?
Te1 Ba1 Te1 69.850(6) 9 5 ?
Cu1 Te1 Cu1 64.56(5) . 15 ?
Cu1 Te1 Cu1 106.60(3) . 14_556 ?
Cu1 Te1 Cu1 148.88(4) 15 14_556 ?
Cu1 Te1 Cu1 148.88(4) . 4_556 ?
Cu1 Te1 Cu1 106.60(3) 15 4_556 ?
Cu1 Te1 Cu1 64.56(5) 14_556 4_556 ?
Cu1 Te1 Te1 105.558(19) . 13_656 ?
Cu1 Te1 Te1 105.558(19) 15 13_656 ?
Cu1 Te1 Te1 105.558(19) 14_556 13_656 ?
Cu1 Te1 Te1 105.558(19) 4_556 13_656 ?
Cu1 Te1 Ba1 66.64(3) . . ?
Cu1 Te1 Ba1 126.544(19) 15 . ?
Cu1 Te1 Ba1 66.64(3) 14_556 . ?
Cu1 Te1 Ba1 126.544(19) 4_556 . ?
Te1 Te1 Ba1 68.227(8) 13_656 . ?
Cu1 Te1 Ba1 126.544(19) . 1_545 ?
Cu1 Te1 Ba1 66.64(3) 15 1_545 ?
Cu1 Te1 Ba1 126.544(19) 14_556 1_545 ?
Cu1 Te1 Ba1 66.64(3) 4_556 1_545 ?
Te1 Te1 Ba1 68.227(8) 13_656 1_545 ?
Ba1 Te1 Ba1 136.454(16) . 1_545 ?
Cu1 Se2 Cu1 109.5 13 15 ?
Cu1 Se2 Cu1 70.5 13 3 ?
Cu1 Se2 Cu1 180.0 15 3 ?
Cu1 Se2 Cu1 70.5 13 2 ?
Cu1 Se2 Cu1 70.5 15 2 ?
Cu1 Se2 Cu1 109.5 3 2 ?
Cu1 Se2 Cu1 109.5 13 14 ?
Cu1 Se2 Cu1 109.5 15 14 ?
Cu1 Se2 Cu1 70.5 3 14 ?
Cu1 Se2 Cu1 180.0 2 14 ?
Cu1 Se2 Cu1 109.5 13 16 ?
Cu1 Se2 Cu1 109.5 15 16 ?
Cu1 Se2 Cu1 70.5 3 16 ?
Cu1 Se2 Cu1 70.5 2 16 ?
Cu1 Se2 Cu1 109.5 14 16 ?
Cu1 Se2 Cu1 70.5 13 4 ?
Cu1 Se2 Cu1 70.5 15 4 ?
Cu1 Se2 Cu1 109.5 3 4 ?
Cu1 Se2 Cu1 109.5 2 4 ?
Cu1 Se2 Cu1 70.5 14 4 ?
Cu1 Se2 Cu1 180.0 16 4 ?
Cu1 Se2 Cu1 180.0 13 . ?
Cu1 Se2 Cu1 70.5 15 . ?
Cu1 Se2 Cu1 109.5 3 . ?
Cu1 Se2 Cu1 109.5 2 . ?
Cu1 Se2 Cu1 70.5 14 . ?
Cu1 Se2 Cu1 70.5 16 . ?
Cu1 Se2 Cu1 109.5 4 . ?
Se2 Cu1 Te1 108.02(3) . 9 ?
Se2 Cu1 Te1 108.02(3) . 5 ?
Te1 Cu1 Te1 110.88(3) 9 5 ?
Se2 Cu1 Te1 108.02(3) . . ?
Te1 Cu1 Te1 110.88(3) 9 . ?
Te1 Cu1 Te1 110.88(3) 5 . ?
Se2 Cu1 Cu1 54.7 . 16 ?
Te1 Cu1 Cu1 57.72(3) 9 16 ?
Te1 Cu1 Cu1 143.300(17) 5 16 ?
Te1 Cu1 Cu1 105.558(19) . 16 ?
Se2 Cu1 Cu1 54.7 . 15 ?
Te1 Cu1 Cu1 143.300(17) 9 15 ?
Te1 Cu1 Cu1 105.557(19) 5 15 ?
Te1 Cu1 Cu1 57.72(3) . 15 ?
Cu1 Cu1 Cu1 90.0 16 15 ?
Se2 Cu1 Cu1 54.7 . 14 ?
Te1 Cu1 Cu1 105.557(19) 9 14 ?
Te1 Cu1 Cu1 57.72(3) 5 14 ?
Te1 Cu1 Cu1 143.300(17) . 14 ?
Cu1 Cu1 Cu1 90.0 16 14 ?
Cu1 Cu1 Cu1 90.0 15 14 ?
Se2 Cu1 Ba1 180.00(2) . . ?
Te1 Cu1 Ba1 71.98(3) 9 . ?
Te1 Cu1 Ba1 71.98(3) 5 . ?
Te1 Cu1 Ba1 71.98(3) . . ?
Cu1 Cu1 Ba1 125.3 16 . ?
Cu1 Cu1 Ba1 125.265(1) 15 . ?
Cu1 Cu1 Ba1 125.3 14 . ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.231

_shelx_res_file                  
;
TITL data_BaCu579Se061Te639 in Pm-3
   
    created by SHELXL-2016/6 at 14:13:57 on 04-Mar-2019
CELL 0.71073   6.98580   6.98580   6.98580  90.0000  90.0000  90.0000
ZERR    1.00   0.00050   0.00050   0.00050   0.0000   0.0000   0.0000
LATT  1
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SFAC CU SE TE BA
UNIT 5.79408 0.609919 6.39016 1.00008
LIST 4
TEMP 23.000
SIZE 0.02 0.02 0.04
EXYZ SE2 TE2
EADP SE2 TE2
ACTA
L.S. 10
BOND
FMAP 2
PLAN 5

WGHT    0.010400    0.651000
FVAR       0.41489   0.61122
BA1   4    0.500000    0.500000    0.500000    10.04167    0.02032    0.02032 =
         0.02032    0.00000    0.00000    0.00000
CU1   1    0.199897    0.199897    0.199897     0.24145    0.02586    0.02586 =
         0.02586    0.00039    0.00039    0.00039
SE2   2    0.000000    0.000000    0.000000    20.04167    0.04519    0.04519 =
         0.04519    0.00000    0.00000    0.00000
TE2   3    0.000000    0.000000    0.000000   -20.04167    0.04519    0.04519 =
         0.04519    0.00000    0.00000    0.00000
TE1   3    0.300287    0.000000    0.500000    10.25000    0.01488    0.01744 =
         0.01795    0.00000    0.00000    0.00000



HKLF 4




REM  data_BaCu579Se061Te639 in Pm-3
REM R1 =  0.0255 for     167 Fo > 4sig(Fo)  and  0.0362 for all     205 data
REM     12 parameters refined using      0 restraints

END

WGHT      0.0187      0.1072

REM Highest difference peak  1.038,  deepest hole -1.198,  1-sigma level  0.231
Q1    1   0.4047  0.5000  0.3795  10.50000  0.05    1.04
Q2    1   0.2202  0.0000  0.3745  10.50000  0.05    1.00
Q3    1   0.0000  0.0000  0.1388  10.25000  0.05    0.90
Q4    1   0.3813  0.0000  0.3805  10.50000  0.05    0.82
Q5    1   0.2859  0.1251  0.5000  10.50000  0.05    0.73
;
_shelx_res_checksum              30326
#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag
#
_shelx_title                     ' data_BaCu579Se061Te639 in Pm-3'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            240.01
_reflns_d_resolution_high        0.7130

_shelx_F_squared_multiplier      1.000
####################################################################### 
# 
# 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_BaCu574Se069Te631
_database_code_depnum_ccdc_archive 'CCDC 1910415'
loop_
_audit_author_name
_audit_author_address
'Holger Kleinke'
;University of Waterloo
Canada
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba Cu5.74 Se0.69 Te6.31'
_chemical_formula_sum            'Ba Cu5.74 Se0.69 Te6.31'
_chemical_formula_weight         1361.90

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3"'



loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   6.9819(6)
_cell_length_b                   6.9819(6)
_cell_length_c                   6.9819(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     340.35(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    848
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.645
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    26.698
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   
;
 
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2669
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         29.914
_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             205
_reflns_number_gt                186
_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 kappa APEX II'
_computing_cell_refinement       "SMART, 'Bruker APEX II"
_computing_data_reduction        "SAINT, 'Bruker APEX II"
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²] 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     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         205
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0259
_refine_ls_wR_factor_gt          0.0248
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 0.500000 0.500000 0.500000 0.0209(2) Uani 1 24 d S T P . .
Cu1 Cu 0.19980(7) 0.19980(7) 0.19980(7) 0.0254(3) Uani 0.718(2) 3 d S T . . .
Se2 Se 0.000000 0.000000 0.000000 0.0428(6) Uani 0.689(13) 24 d S T P . .
Te2 Te 0.000000 0.000000 0.000000 0.0428(6) Uani 0.309(13) 24 d S T P . .
Te1 Te 0.30021(5) 0.000000 0.500000 0.01720(12) 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 0.0209(2) 0.0209(2) 0.0209(2) 0.000 0.000 0.000
Cu1 0.0254(3) 0.0254(3) 0.0254(3) 0.00023(19) 0.00023(19) 0.00023(19)
Se2 0.0428(6) 0.0428(6) 0.0428(6) 0.000 0.000 0.000
Te2 0.0428(6) 0.0428(6) 0.0428(6) 0.000 0.000 0.000
Te1 0.01545(19) 0.01738(19) 0.01877(19) 0.000 0.000 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 Cu1 3.6303(9) . ?
Ba1 Cu1 3.6303(9) 13_666 ?
Ba1 Cu1 3.6303(9) 16_655 ?
Ba1 Cu1 3.6303(9) 4_566 ?
Ba1 Cu1 3.6303(9) 15_565 ?
Ba1 Cu1 3.6303(9) 3_656 ?
Ba1 Cu1 3.6303(9) 14_556 ?
Ba1 Cu1 3.6303(9) 2_665 ?
Ba1 Te1 3.7593(3) . ?
Ba1 Te1 3.7593(3) 5 ?
Ba1 Te1 3.7593(3) 9 ?
Ba1 Te1 3.7593(3) 17_666 ?
Te1 Cu1 2.6135(4) . ?
Te1 Cu1 2.6135(3) 15 ?
Te1 Cu1 2.6135(4) 14_556 ?
Te1 Cu1 2.6135(4) 4_556 ?
Te1 Te1 2.7898(7) 13_656 ?
Te2 Cu1 2.4162(8) 13 ?
Te2 Cu1 2.4162(8) 15 ?
Te2 Cu1 2.4162(8) 3 ?
Te2 Cu1 2.4162(8) 2 ?
Te2 Cu1 2.4162(8) 14 ?
Te2 Cu1 2.4162(8) 16 ?
Te2 Cu1 2.4162(8) 4 ?
Te2 Cu1 2.4162(8) . ?
Cu1 Cu1 2.7900(10) 16 ?
Cu1 Cu1 2.7900(10) 15 ?
Cu1 Cu1 2.7900(10) 14 ?

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
Cu1 Ba1 Cu1 180.0 . 13_666 ?
Cu1 Ba1 Cu1 70.5 . 16_655 ?
Cu1 Ba1 Cu1 109.5 13_666 16_655 ?
Cu1 Ba1 Cu1 109.5 . 4_566 ?
Cu1 Ba1 Cu1 70.5 13_666 4_566 ?
Cu1 Ba1 Cu1 180.0 16_655 4_566 ?
Cu1 Ba1 Cu1 70.5 . 15_565 ?
Cu1 Ba1 Cu1 109.5 13_666 15_565 ?
Cu1 Ba1 Cu1 109.5 16_655 15_565 ?
Cu1 Ba1 Cu1 70.5 4_566 15_565 ?
Cu1 Ba1 Cu1 109.5 . 3_656 ?
Cu1 Ba1 Cu1 70.5 13_666 3_656 ?
Cu1 Ba1 Cu1 70.5 16_655 3_656 ?
Cu1 Ba1 Cu1 109.5 4_566 3_656 ?
Cu1 Ba1 Cu1 180.0 15_565 3_656 ?
Cu1 Ba1 Cu1 70.5 . 14_556 ?
Cu1 Ba1 Cu1 109.5 13_666 14_556 ?
Cu1 Ba1 Cu1 109.5 16_655 14_556 ?
Cu1 Ba1 Cu1 70.5 4_566 14_556 ?
Cu1 Ba1 Cu1 109.5 15_565 14_556 ?
Cu1 Ba1 Cu1 70.5 3_656 14_556 ?
Cu1 Ba1 Cu1 109.5 . 2_665 ?
Cu1 Ba1 Cu1 70.5 13_666 2_665 ?
Cu1 Ba1 Cu1 70.5 16_655 2_665 ?
Cu1 Ba1 Cu1 109.5 4_566 2_665 ?
Cu1 Ba1 Cu1 70.5 15_565 2_665 ?
Cu1 Ba1 Cu1 109.5 3_656 2_665 ?
Cu1 Ba1 Cu1 180.0 14_556 2_665 ?
Cu1 Ba1 Te1 41.378(2) . . ?
Cu1 Ba1 Te1 138.622(2) 13_666 . ?
Cu1 Ba1 Te1 71.222(4) 16_655 . ?
Cu1 Ba1 Te1 108.778(4) 4_566 . ?
Cu1 Ba1 Te1 108.778(4) 15_565 . ?
Cu1 Ba1 Te1 71.222(4) 3_656 . ?
Cu1 Ba1 Te1 41.378(2) 14_556 . ?
Cu1 Ba1 Te1 138.622(2) 2_665 . ?
Cu1 Ba1 Te1 41.378(2) . 5 ?
Cu1 Ba1 Te1 138.622(2) 13_666 5 ?
Cu1 Ba1 Te1 41.378(2) 16_655 5 ?
Cu1 Ba1 Te1 138.622(2) 4_566 5 ?
Cu1 Ba1 Te1 71.222(4) 15_565 5 ?
Cu1 Ba1 Te1 108.778(4) 3_656 5 ?
Cu1 Ba1 Te1 108.778(4) 14_556 5 ?
Cu1 Ba1 Te1 71.222(4) 2_665 5 ?
Te1 Ba1 Te1 69.845(3) . 5 ?
Cu1 Ba1 Te1 41.378(2) . 9 ?
Cu1 Ba1 Te1 138.622(2) 13_666 9 ?
Cu1 Ba1 Te1 108.778(4) 16_655 9 ?
Cu1 Ba1 Te1 71.222(4) 4_566 9 ?
Cu1 Ba1 Te1 41.378(2) 15_565 9 ?
Cu1 Ba1 Te1 138.622(2) 3_656 9 ?
Cu1 Ba1 Te1 71.222(4) 14_556 9 ?
Cu1 Ba1 Te1 108.778(4) 2_665 9 ?
Te1 Ba1 Te1 69.845(3) . 9 ?
Te1 Ba1 Te1 69.845(3) 5 9 ?
Cu1 Ba1 Te1 138.622(2) . 17_666 ?
Cu1 Ba1 Te1 41.378(2) 13_666 17_666 ?
Cu1 Ba1 Te1 138.622(2) 16_655 17_666 ?
Cu1 Ba1 Te1 41.378(2) 4_566 17_666 ?
Cu1 Ba1 Te1 108.778(4) 15_565 17_666 ?
Cu1 Ba1 Te1 71.222(4) 3_656 17_666 ?
Cu1 Ba1 Te1 71.222(4) 14_556 17_666 ?
Cu1 Ba1 Te1 108.778(4) 2_665 17_666 ?
Te1 Ba1 Te1 110.155(3) . 17_666 ?
Te1 Ba1 Te1 180.0 5 17_666 ?
Te1 Ba1 Te1 110.155(3) 9 17_666 ?
Cu1 Te1 Cu1 64.52(3) . 15 ?
Cu1 Te1 Cu1 106.64(2) . 14_556 ?
Cu1 Te1 Cu1 148.88(2) 15 14_556 ?
Cu1 Te1 Cu1 148.88(2) . 4_556 ?
Cu1 Te1 Cu1 106.64(2) 15 4_556 ?
Cu1 Te1 Cu1 64.52(3) 14_556 4_556 ?
Cu1 Te1 Te1 105.559(12) . 13_656 ?
Cu1 Te1 Te1 105.560(12) 15 13_656 ?
Cu1 Te1 Te1 105.560(12) 14_556 13_656 ?
Cu1 Te1 Te1 105.560(12) 4_556 13_656 ?
Cu1 Te1 Ba1 66.664(17) . . ?
Cu1 Te1 Ba1 126.525(11) 15 . ?
Cu1 Te1 Ba1 66.664(17) 14_556 . ?
Cu1 Te1 Ba1 126.525(11) 4_556 . ?
Te1 Te1 Ba1 68.219(4) 13_656 . ?
Cu1 Te1 Ba1 126.526(11) . 1_545 ?
Cu1 Te1 Ba1 66.664(17) 15 1_545 ?
Cu1 Te1 Ba1 126.525(11) 14_556 1_545 ?
Cu1 Te1 Ba1 66.664(17) 4_556 1_545 ?
Te1 Te1 Ba1 68.219(4) 13_656 1_545 ?
Ba1 Te1 Ba1 136.439(9) . 1_545 ?
Cu1 Te2 Cu1 109.5 13 15 ?
Cu1 Te2 Cu1 70.5 13 3 ?
Cu1 Te2 Cu1 180.00(5) 15 3 ?
Cu1 Te2 Cu1 70.5 13 2 ?
Cu1 Te2 Cu1 70.5 15 2 ?
Cu1 Te2 Cu1 109.5 3 2 ?
Cu1 Te2 Cu1 109.5 13 14 ?
Cu1 Te2 Cu1 109.5 15 14 ?
Cu1 Te2 Cu1 70.5 3 14 ?
Cu1 Te2 Cu1 180.00(5) 2 14 ?
Cu1 Te2 Cu1 109.5 13 16 ?
Cu1 Te2 Cu1 109.5 15 16 ?
Cu1 Te2 Cu1 70.5 3 16 ?
Cu1 Te2 Cu1 70.5 2 16 ?
Cu1 Te2 Cu1 109.5 14 16 ?
Cu1 Te2 Cu1 70.5 13 4 ?
Cu1 Te2 Cu1 70.5 15 4 ?
Cu1 Te2 Cu1 109.5 3 4 ?
Cu1 Te2 Cu1 109.5 2 4 ?
Cu1 Te2 Cu1 70.5 14 4 ?
Cu1 Te2 Cu1 180.00(4) 16 4 ?
Cu1 Te2 Cu1 180.00(4) 13 . ?
Cu1 Te2 Cu1 70.5 15 . ?
Cu1 Te2 Cu1 109.5 3 . ?
Cu1 Te2 Cu1 109.5 2 . ?
Cu1 Te2 Cu1 70.5 14 . ?
Cu1 Te2 Cu1 70.5 16 . ?
Cu1 Te2 Cu1 109.5 4 . ?
Te2 Cu1 Te1 108.042(17) . 9 ?
Te2 Cu1 Te1 108.042(17) . 5 ?
Te1 Cu1 Te1 110.862(16) 9 5 ?
Te2 Cu1 Te1 108.042(17) . . ?
Te1 Cu1 Te1 110.862(16) 9 . ?
Te1 Cu1 Te1 110.862(16) 5 . ?
Te2 Cu1 Cu1 54.7 . 16 ?
Te1 Cu1 Cu1 57.740(16) 9 16 ?
Te1 Cu1 Cu1 143.318(10) 5 16 ?
Te1 Cu1 Cu1 105.559(12) . 16 ?
Te2 Cu1 Cu1 54.7 . 15 ?
Te1 Cu1 Cu1 143.318(10) 9 15 ?
Te1 Cu1 Cu1 105.559(12) 5 15 ?
Te1 Cu1 Cu1 57.741(16) . 15 ?
Cu1 Cu1 Cu1 90.0 16 15 ?
Te2 Cu1 Cu1 54.7 . 14 ?
Te1 Cu1 Cu1 105.559(12) 9 14 ?
Te1 Cu1 Cu1 57.740(16) 5 14 ?
Te1 Cu1 Cu1 143.318(10) . 14 ?
Cu1 Cu1 Cu1 90.0 16 14 ?
Cu1 Cu1 Cu1 90.0 15 14 ?
Te2 Cu1 Ba1 180.00(4) . . ?
Te1 Cu1 Ba1 71.958(17) 9 . ?
Te1 Cu1 Ba1 71.958(17) 5 . ?
Te1 Cu1 Ba1 71.958(17) . . ?
Cu1 Cu1 Ba1 125.3 16 . ?
Cu1 Cu1 Ba1 125.3 15 . ?
Cu1 Cu1 Ba1 125.3 14 . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.127

_shelx_res_file                  
;
TITL data_BaCu574Se069Te631 Pm-3    
CELL  0.71073   6.9819   6.9819   6.9819   90.000   90.000   90.000
ZERR    1.000   0.0006   0.0006   0.0006    0.000    0.000    0.000
LATT  1
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SFAC BA CU SE TE
UNIT 1.00008 5.7456 0.689096 6.3093
TEMP 23.000
SIZE 0.02 0.04 0.066

L.S. 30
EXYZ TE2 SE2
EADP TE2 SE2
BOND
LIST 4
FMAP 2
PLAN 5

OMIT -3 60
ACTA
WGHT    0.011100

FVAR       0.41926   0.30980
BA1   1    0.500000    0.500000    0.500000    10.04167    0.02092    0.02092 =
         0.02092    0.00000    0.00000    0.00000
CU1   2    0.199802    0.199802    0.199802     0.23940    0.02543    0.02543 =
         0.02543    0.00023    0.00023    0.00023
SE2   3    0.000000    0.000000    0.000000   -20.04160    0.04277    0.04277 =
         0.04277    0.00000    0.00000    0.00000
TE2   4    0.000000    0.000000    0.000000    20.04160    0.04277    0.04277 =
         0.04277    0.00000    0.00000    0.00000
TE1   4    0.300210    0.000000    0.500000    10.25000    0.01545    0.01738 =
         0.01877    0.00000    0.00000    0.00000



HKLF 4




REM  data_BaCu574Se069Te631 in Pm-3
REM R1 =  0.0149 for     186 Fo > 4sig(Fo)  and  0.0197 for all     205 data
REM     13 parameters refined using      0 restraints

END

WGHT      0.0109      0.0000

REM Highest difference peak  0.583,  deepest hole -0.494,  1-sigma level  0.127
Q1    1   0.4026  0.3218  0.5000  10.50000  0.05    0.58
Q2    1   0.1880  0.0000  0.5000  10.25000  0.05    0.55
Q3    1   0.0000  0.3282  0.0616  10.50000  0.05    0.47
Q4    1   0.5000  0.5000  0.4249  10.25000  0.05    0.47
Q5    1   0.1801  0.0000  0.4054  10.50000  0.05    0.45
;
_shelx_res_checksum              31001

#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag
#
_shelx_title                     ' data_BaCu574Se069Te631 in Pm-3'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            238.66
_reflns_d_resolution_high        0.7126

_shelx_F_squared_multiplier      1.000
####################################################################### 
# 
# 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_BaCu574Se043Te657
_database_code_depnum_ccdc_archive 'CCDC 1910414'
loop_
_audit_author_name
_audit_author_address
'Holger Kleinke'
;University of Waterloo
Canada
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba Cu5.74 Se0.43 Te6.57'
_chemical_formula_sum            'Ba Cu5.74 Se0.43 Te6.57'
_chemical_formula_weight         1373.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_H-M_alt        'P m -3'
_space_group_name_Hall           '-P 2 2 3"'



loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   6.9966(9)
_cell_length_b                   6.9966(9)
_cell_length_c                   6.9966(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     342.50(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    673
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    6.660
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    26.362
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2869
_diffrn_reflns_av_unetI/netI     0.0057
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.119
_diffrn_reflns_theta_max         29.845
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             204
_reflns_number_gt                203
_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 kappa APEX II'
_computing_cell_refinement       "SMART, 'Bruker APEX II"
_computing_data_reduction        "SAINT, 'Bruker APEX II"
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+0.7052P] 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
_refine_ls_extinction_coef       0.0057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         204
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0101
_refine_ls_wR_factor_ref         0.0242
_refine_ls_wR_factor_gt          0.0241
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.5000 0.5000 0.5000 0.02109(15) Uani 1 24 d S T P . .
Cu1 Cu 0.20018(6) 0.20018(6) 0.20018(6) 0.0269(2) Uani 0.717(2) 3 d S T . . .
Se2 Se 0.0000 0.0000 0.0000 0.0578(5) Uani 0.430(15) 24 d S T P . .
Te2 Te 0.0000 0.0000 0.0000 0.0578(5) Uani 0.571(15) 24 d S T P . .
Te1 Te 0.30046(3) 0.0000 0.5000 0.01747(11) 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 0.02109(15) 0.02109(15) 0.02109(15) 0.000 0.000 0.000
Cu1 0.0269(2) 0.0269(2) 0.0269(2) 0.00100(14) 0.00100(14) 0.00100(14)
Se2 0.0578(5) 0.0578(5) 0.0578(5) 0.000 0.000 0.000
Te2 0.0578(5) 0.0578(5) 0.0578(5) 0.000 0.000 0.000
Te1 0.01580(14) 0.01765(14) 0.01896(14) 0.000 0.000 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 Cu1 3.6333(8) . ?
Ba1 Cu1 3.6334(8) 13_666 ?
Ba1 Cu1 3.6334(8) 16_655 ?
Ba1 Cu1 3.6334(8) 4_566 ?
Ba1 Cu1 3.6334(8) 2_665 ?
Ba1 Cu1 3.6334(8) 14_556 ?
Ba1 Cu1 3.6334(8) 3_656 ?
Ba1 Cu1 3.6334(8) 15_565 ?
Ba1 Te1 3.7666(5) 21_666 ?
Ba1 Te1 3.7666(5) 9 ?
Ba1 Te1 3.7666(5) 17_666 ?
Ba1 Te1 3.7666(5) 5 ?
Cu1 Te2 2.4259(7) . ?
Cu1 Te1 2.6181(4) . ?
Cu1 Te1 2.6181(4) 9 ?
Cu1 Te1 2.6181(4) 5 ?
Cu1 Cu1 2.8012(9) 14 ?
Cu1 Cu1 2.8012(9) 15 ?
Cu1 Cu1 2.8012(9) 16 ?
Te1 Cu1 2.6181(4) 15 ?
Te1 Cu1 2.6181(4) 14_556 ?
Te1 Cu1 2.6181(4) 4_556 ?
Te1 Te1 2.7922(6) 13_656 ?
Te1 Ba1 3.7666(5) 1_545 ?
Te2 Cu1 2.4259(7) 13 ?
Te2 Cu1 2.4259(7) 16 ?
Te2 Cu1 2.4259(7) 4 ?
Te2 Cu1 2.4259(7) 2 ?
Te2 Cu1 2.4259(7) 14 ?
Te2 Cu1 2.4259(7) 3 ?
Te2 Cu1 2.4259(7) 15 ?

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
Cu1 Ba1 Cu1 180.0 . 13_666 ?
Cu1 Ba1 Cu1 70.5 . 16_655 ?
Cu1 Ba1 Cu1 109.5 13_666 16_655 ?
Cu1 Ba1 Cu1 109.5 . 4_566 ?
Cu1 Ba1 Cu1 70.5 13_666 4_566 ?
Cu1 Ba1 Cu1 180.0 16_655 4_566 ?
Cu1 Ba1 Cu1 109.5 . 2_665 ?
Cu1 Ba1 Cu1 70.5 13_666 2_665 ?
Cu1 Ba1 Cu1 70.5 16_655 2_665 ?
Cu1 Ba1 Cu1 109.5 4_566 2_665 ?
Cu1 Ba1 Cu1 70.5 . 14_556 ?
Cu1 Ba1 Cu1 109.5 13_666 14_556 ?
Cu1 Ba1 Cu1 109.5 16_655 14_556 ?
Cu1 Ba1 Cu1 70.5 4_566 14_556 ?
Cu1 Ba1 Cu1 180.0 2_665 14_556 ?
Cu1 Ba1 Cu1 109.5 . 3_656 ?
Cu1 Ba1 Cu1 70.5 13_666 3_656 ?
Cu1 Ba1 Cu1 70.5 16_655 3_656 ?
Cu1 Ba1 Cu1 109.5 4_566 3_656 ?
Cu1 Ba1 Cu1 109.5 2_665 3_656 ?
Cu1 Ba1 Cu1 70.5 14_556 3_656 ?
Cu1 Ba1 Cu1 70.5 . 15_565 ?
Cu1 Ba1 Cu1 109.5 13_666 15_565 ?
Cu1 Ba1 Cu1 109.5 16_655 15_565 ?
Cu1 Ba1 Cu1 70.5 4_566 15_565 ?
Cu1 Ba1 Cu1 70.5 2_665 15_565 ?
Cu1 Ba1 Cu1 109.5 14_556 15_565 ?
Cu1 Ba1 Cu1 180.0 3_656 15_565 ?
Cu1 Ba1 Te1 138.610(2) . 21_666 ?
Cu1 Ba1 Te1 41.390(2) 13_666 21_666 ?
Cu1 Ba1 Te1 71.202(3) 16_655 21_666 ?
Cu1 Ba1 Te1 108.798(3) 4_566 21_666 ?
Cu1 Ba1 Te1 71.202(3) 2_665 21_666 ?
Cu1 Ba1 Te1 108.798(3) 14_556 21_666 ?
Cu1 Ba1 Te1 41.390(2) 3_656 21_666 ?
Cu1 Ba1 Te1 138.610(2) 15_565 21_666 ?
Cu1 Ba1 Te1 41.390(2) . 9 ?
Cu1 Ba1 Te1 138.610(2) 13_666 9 ?
Cu1 Ba1 Te1 108.798(3) 16_655 9 ?
Cu1 Ba1 Te1 71.202(3) 4_566 9 ?
Cu1 Ba1 Te1 108.798(3) 2_665 9 ?
Cu1 Ba1 Te1 71.202(3) 14_556 9 ?
Cu1 Ba1 Te1 138.610(2) 3_656 9 ?
Cu1 Ba1 Te1 41.390(2) 15_565 9 ?
Te1 Ba1 Te1 180.0 21_666 9 ?
Cu1 Ba1 Te1 138.610(2) . 17_666 ?
Cu1 Ba1 Te1 41.390(2) 13_666 17_666 ?
Cu1 Ba1 Te1 138.610(2) 16_655 17_666 ?
Cu1 Ba1 Te1 41.390(2) 4_566 17_666 ?
Cu1 Ba1 Te1 108.798(3) 2_665 17_666 ?
Cu1 Ba1 Te1 71.202(3) 14_556 17_666 ?
Cu1 Ba1 Te1 71.202(3) 3_656 17_666 ?
Cu1 Ba1 Te1 108.798(3) 15_565 17_666 ?
Te1 Ba1 Te1 69.864(3) 21_666 17_666 ?
Te1 Ba1 Te1 110.136(3) 9 17_666 ?
Cu1 Ba1 Te1 41.390(2) . 5 ?
Cu1 Ba1 Te1 138.610(2) 13_666 5 ?
Cu1 Ba1 Te1 41.390(2) 16_655 5 ?
Cu1 Ba1 Te1 138.610(2) 4_566 5 ?
Cu1 Ba1 Te1 71.202(3) 2_665 5 ?
Cu1 Ba1 Te1 108.798(3) 14_556 5 ?
Cu1 Ba1 Te1 108.798(3) 3_656 5 ?
Cu1 Ba1 Te1 71.202(3) 15_565 5 ?
Te1 Ba1 Te1 110.136(3) 21_666 5 ?
Te1 Ba1 Te1 69.864(3) 9 5 ?
Te1 Ba1 Te1 180.0 17_666 5 ?
Te2 Cu1 Te1 107.965(14) . . ?
Te2 Cu1 Te1 107.966(14) . 9 ?
Te1 Cu1 Te1 110.934(14) . 9 ?
Te2 Cu1 Te1 107.966(14) . 5 ?
Te1 Cu1 Te1 110.934(14) . 5 ?
Te1 Cu1 Te1 110.934(14) 9 5 ?
Te2 Cu1 Cu1 54.7 . 14 ?
Te1 Cu1 Cu1 143.249(8) . 14 ?
Te1 Cu1 Cu1 105.545(10) 9 14 ?
Te1 Cu1 Cu1 57.658(13) 5 14 ?
Te2 Cu1 Cu1 54.7 . 15 ?
Te1 Cu1 Cu1 57.658(13) . 15 ?
Te1 Cu1 Cu1 143.248(8) 9 15 ?
Te1 Cu1 Cu1 105.545(10) 5 15 ?
Cu1 Cu1 Cu1 90.0 14 15 ?
Te2 Cu1 Cu1 54.7 . 16 ?
Te1 Cu1 Cu1 105.544(10) . 16 ?
Te1 Cu1 Cu1 57.658(13) 9 16 ?
Te1 Cu1 Cu1 143.248(8) 5 16 ?
Cu1 Cu1 Cu1 90.0 14 16 ?
Cu1 Cu1 Cu1 90.0 15 16 ?
Te2 Cu1 Ba1 180.000(12) . . ?
Te1 Cu1 Ba1 72.035(14) . . ?
Te1 Cu1 Ba1 72.034(14) 9 . ?
Te1 Cu1 Ba1 72.034(14) 5 . ?
Cu1 Cu1 Ba1 125.3 14 . ?
Cu1 Cu1 Ba1 125.3 15 . ?
Cu1 Cu1 Ba1 125.3 16 . ?
Cu1 Te1 Cu1 64.68(3) . 15 ?
Cu1 Te1 Cu1 106.498(16) . 14_556 ?
Cu1 Te1 Cu1 148.911(19) 15 14_556 ?
Cu1 Te1 Cu1 148.912(19) . 4_556 ?
Cu1 Te1 Cu1 106.498(16) 15 4_556 ?
Cu1 Te1 Cu1 64.68(3) 14_556 4_556 ?
Cu1 Te1 Te1 105.544(10) . 13_656 ?
Cu1 Te1 Te1 105.544(10) 15 13_656 ?
Cu1 Te1 Te1 105.544(10) 14_556 13_656 ?
Cu1 Te1 Te1 105.544(10) 4_556 13_656 ?
Cu1 Te1 Ba1 66.575(14) . . ?
Cu1 Te1 Ba1 126.598(9) 15 . ?
Cu1 Te1 Ba1 66.576(14) 14_556 . ?
Cu1 Te1 Ba1 126.598(9) 4_556 . ?
Te1 Te1 Ba1 68.244(3) 13_656 . ?
Cu1 Te1 Ba1 126.598(9) . 1_545 ?
Cu1 Te1 Ba1 66.576(14) 15 1_545 ?
Cu1 Te1 Ba1 126.598(9) 14_556 1_545 ?
Cu1 Te1 Ba1 66.576(14) 4_556 1_545 ?
Te1 Te1 Ba1 68.244(3) 13_656 1_545 ?
Ba1 Te1 Ba1 136.488(7) . 1_545 ?
Cu1 Te2 Cu1 109.5 13 16 ?
Cu1 Te2 Cu1 70.5 13 4 ?
Cu1 Te2 Cu1 180.000(15) 16 4 ?
Cu1 Te2 Cu1 70.5 13 2 ?
Cu1 Te2 Cu1 70.5 16 2 ?
Cu1 Te2 Cu1 109.5 4 2 ?
Cu1 Te2 Cu1 109.5 13 14 ?
Cu1 Te2 Cu1 109.5 16 14 ?
Cu1 Te2 Cu1 70.5 4 14 ?
Cu1 Te2 Cu1 180.00(3) 2 14 ?
Cu1 Te2 Cu1 70.5 13 3 ?
Cu1 Te2 Cu1 70.5 16 3 ?
Cu1 Te2 Cu1 109.5 4 3 ?
Cu1 Te2 Cu1 109.5 2 3 ?
Cu1 Te2 Cu1 70.5 14 3 ?
Cu1 Te2 Cu1 109.5 13 15 ?
Cu1 Te2 Cu1 109.5 16 15 ?
Cu1 Te2 Cu1 70.5 4 15 ?
Cu1 Te2 Cu1 70.5 2 15 ?
Cu1 Te2 Cu1 109.5 14 15 ?
Cu1 Te2 Cu1 180.00(4) 3 15 ?
Cu1 Te2 Cu1 180.00(3) 13 . ?
Cu1 Te2 Cu1 70.5 16 . ?
Cu1 Te2 Cu1 109.5 4 . ?
Cu1 Te2 Cu1 109.5 2 . ?
Cu1 Te2 Cu1 70.5 14 . ?
Cu1 Te2 Cu1 109.5 3 . ?
Cu1 Te2 Cu1 70.5 15 . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.093


_shelx_res_file                  
;
TITL data_BaCu574Se043Te657 in Pm-3
CELL 0.71073   6.99660   6.99660   6.99660  90.0000  90.0000  90.0000
ZERR    1.00   0.00090   0.00090   0.00090   0.0000   0.0000   0.0000
LATT  1
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SFAC CU SE TE BA
UNIT 5.73 0.43 6.57 1
TEMP 23.000
SIZE 0.015 0.020 0.060
EXYZ SE2 TE2
EADP SE2 TE2
L.S. 10
BOND
ACTA
OMIT -3 60
FMAP 2
PLAN 5
WGHT    0.010000    0.705200
EXTI    0.005673
FVAR       0.44612   0.57046
BA1   4    0.500000    0.500000    0.500000    10.04167    0.02109    0.02109 =
         0.02109    0.00000    0.00000    0.00000
CU1   1    0.200183    0.200183    0.200183     0.23891    0.02686    0.02686 =
         0.02686    0.00100    0.00100    0.00100
SE2   2    0.000000    0.000000    0.000000   -20.04167    0.05776    0.05776 =
         0.05776    0.00000    0.00000    0.00000
TE2   3    0.000000    0.000000    0.000000    20.04167    0.05776    0.05776 =
         0.05776    0.00000    0.00000    0.00000
TE1   3    0.300457    0.000000    0.500000    10.25000    0.01580    0.01765 =
         0.01896    0.00000    0.00000    0.00000

HKLF 4 1 0 1 0 1 0 0 0 0 -1

REM  data_BaCu574Se043Te657 in Pm-3
REM R1 =  0.0101 for     203 Fo > 4sig(Fo)  and  0.0102 for all     204 data
REM     13 parameters refined using      0 restraints

END

WGHT      0.0045      0.6629

REM Highest difference peak  0.409,  deepest hole -0.700,  1-sigma level  0.093
Q1    1   0.1186  0.1116  0.0000  10.50000  0.05    0.41
Q2    1   0.2822  0.0000  0.3316  10.50000  0.05    0.37
Q3    1   0.4058  0.4058  0.4058  10.33333  0.05    0.28
Q4    1   0.2909  0.1905  0.4036  11.00000  0.05    0.28
Q5    1   0.2497  0.0938  0.5000  10.50000  0.05    0.27
;
_shelx_res_checksum              12235
#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag
#
_shelx_title                     ' data_BaCu574Se043Te657 in Pm-3'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            238.69
_reflns_d_resolution_high        0.7141

_shelx_F_squared_multiplier      1.000
