#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:34:35 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707077.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_7707077
loop_
_publ_author_name
'Panigrahi, Gopabandhu'
'Jana, Subhendu'
'Ishtiyak, Mohd'
'Narayanswamy, S.'
'Bhattacharjee, Pinaki P.'
'Ramanujachary, K. V.'
'Niranjan, Manish K.'
'Prakash, Jai'
_publ_section_title
;
 Ba₂Ln₁₋ₓMn₂Te₅ (Ln = Pr, Gd,
 and Yb; x = Ln vacancy): syntheses, crystal structures, optical,
 resistivity, and electronic structure.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6688
_journal_page_last               6701
_journal_paper_doi               10.1039/d1dt00057h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Ba2 Pr0.6667 Mn2 Te5'
_chemical_formula_sum            'Ba2 Mn2 Pr0.66 Te5'
_chemical_formula_weight         1116.27
_chemical_name_systematic
'Barium praseodomium manganese telluride (2-0.667-2-5)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.268(3)
_cell_length_b                   4.5817(9)
_cell_length_c                   10.737(2)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.78
_cell_volume                     667.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3563
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.495
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    20.680
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.3865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan(SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.551
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.063
_refine_diff_density_max         3.698
_refine_diff_density_min         -2.824
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0315
_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)+(0.0199P)²+22.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1107
_reflns_number_total             1211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00057h2.cif
_cod_data_source_block           Ba2Pr2by3Mn2Te5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707075--7707077.cif.
;
_cod_original_cell_volume        667.8(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7707077
_shelx_shelxl_version_number     2017/1
_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'
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_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'
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 ?
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) . ?
