#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:34:35 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707075.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_7707075
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 Gd0.6667 Mn2 Te5'
_chemical_formula_sum            'Ba2 Gd0.67 Mn2 Te5'
_chemical_formula_weight         1127.39
_chemical_name_systematic
'Barium gadolinium 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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.20(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.246(3)
_cell_length_b                   4.5479(9)
_cell_length_c                   10.688(2)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.2850
_cell_measurement_theta_min      2.7750
_cell_volume                     659.1(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_collection
'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_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.819
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.681
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             929
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.459
_refine_diff_density_min         -3.294
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       0.00136(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0296
_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)+(0.0158P)²+30.3751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                978
_reflns_number_total             1048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00057h2.cif
_cod_data_source_block           Ba2Gd2by3Mn2Te5
_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_sg_symbol_H-M      'C 2/m'
_cod_database_code               7707075
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details
'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
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
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_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'
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 ?
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 ?
