#------------------------------------------------------------------------------
#$Date: 2019-11-05 13:21:11 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/16/7701679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701679
loop_
_publ_author_name
'Jafarzadeh, Parisa'
'Rodrigues, Maegan R.'
'Shi, Yixuan'
'Assoud, Abdeljalil'
'Zou, Tianze'
'Kycia, Jan B.'
'Kleinke, Holger'
_publ_section_title
;
 Effect of mixed occupancies on the thermoelectric properties of
 BaCu₆₋ₓSe1-yTe6+y polychalcogenides.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9357
_journal_page_last               9364
_journal_paper_doi               10.1039/c9dt01616c
_journal_volume                  48
_journal_year                    2019
_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
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_Hall           '-P 2 2 3'
_space_group_name_H-M_alt        'P m -3'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-15 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.9858(5)
_cell_length_b                   6.9858(5)
_cell_length_c                   6.9858(5)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     340.92(4)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.895
_diffrn_reflns_theta_min         2.916
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    26.685
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            Black
_exptl_crystal_density_diffrn    6.668
_exptl_crystal_description       Block
_exptl_crystal_F_000             577
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0104P)²+0.6510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0376
_reflns_d_resolution_high        0.7130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                167
_reflns_number_total             205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01616c2.cif
_cod_data_source_block           BaCu579Se061Te639
_cod_original_cell_volume        340.92(7)
_cod_database_code               7701679
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.415
_shelx_estimated_absorpt_t_max   0.617
_shelx_title                     ' data_BaCu579Se061Te639 in Pm-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            240.01
_shelx_f_squared_multiplier      1.000
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'
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
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_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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
