Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5
Yadav, Sweta; Prakash, Jai; Acta Crystallographica Section C Structural Chemistry 80 (2024) –; doi:10.1107/S2053229623011099

data_2022996
_publ_section_title
;
 Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5
;
_journal_coeditor_code           YD3036
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229623011099
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Ba2 Y0.87 Mn1.71 Te5'
_chemical_formula_moiety         'Ba2 Mn1.71 Te5 Y0.87'
_chemical_formula_sum            'Ba2 Mn1.71 Te5 Y0.87'
_chemical_formula_weight         1083.70
_chemical_name_systematic
;
Barium yttrium manganese telluride
;
_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-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 116.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1466(8)
_cell_length_b                   4.5782(3)
_cell_length_c                   10.6060(7)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      3.02
_cell_volume                     655.56(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
<i>STRUCTURE TIDY</i> (Gelato & Parth\'e, 1987)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9408
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.410
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'fine focused sealed tube'
_exptl_absorpt_coefficient_mu    22.177
_exptl_absorpt_correction_T_max  0.4370
_exptl_absorpt_correction_T_min  0.2182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.490
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             897
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.169
_refine_diff_density_min         -2.343
_refine_ls_extinction_coef       0.00144(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0062P)^2^+3.9559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                1232
_reflns_number_total             1509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yd3036sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2022996
_shelx_hkl_checksum              33352
_shelx_res_checksum              65303
_cod_database_fobs_code 2022996