Ba<sub>2</sub>Ln<sub>1-x</sub>Mn<sub>2</sub>Te<sub>5</sub> (Ln = Pr, Gd, and Yb; x = Ln vacancy): syntheses, crystal structures, optical, resistivity, and electronic structure.
Panigrahi, Gopabandhu; Jana, Subhendu; Ishtiyak, Mohd; Narayanswamy, S.; Bhattacharjee, Pinaki P.; Ramanujachary, K. V.; Niranjan, Manish K.; Prakash, Jai; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6688–6701; doi:10.1039/d1dt00057h

data_7707075
_publ_section_title
;
 Ba<sub>2</sub>Ln<sub>1-x</sub>Mn<sub>2</sub>Te<sub>5</sub> (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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0158P)^2^+30.3751P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_exptl_absorpt_special_details
'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_shelx_res_checksum              85229