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_7707077
_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 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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0199P)^2^+22.5849P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              38034