#------------------------------------------------------------------------------
#$Date: 2024-01-02 04:22:53 +0200 (Tue, 02 Jan 2024) $
#$Revision: 288598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022996
loop_
_publ_author_name
'Yadav, Sweta'
'Prakash, Jai'
_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
;
STRUCTURE TIDY (Gelato & Parthé, 1987)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008a)
;
_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       'φ and ω 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 et al.,  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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0062P)²+3.9559P] where P=(Fo²+2Fc²)/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 > 2σ(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_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.17331(3) 0.000000 0.72380(4) 0.02649(10) Uani d 1 . .
Y Y1 0.000000 0.000000 0.000000 0.0240(3) Uani d 0.872(4) . .
Mn Mn1 0.56364(7) 0.000000 0.30201(11) 0.0221(3) Uani d 0.852(4) . .
Te Te1 0.16098(3) 0.000000 0.30842(4) 0.02280(9) Uani d 1 . .
Te Te2 0.38529(2) 0.000000 0.06069(4) 0.01891(9) Uani d 1 . .
Te Te3 0.000000 0.500000 0.500000 0.01990(11) Uani d 1 . .
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'
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'
Y Y -2.7962 3.5667 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Te3 Ba1 Te3 1_545 . 82.239(9) ?
Te3 Ba1 Te1 1_545 7_556 135.294(14) ?
Te3 Ba1 Te1 . 7_556 81.772(8) ?
Te3 Ba1 Te1 1_545 7_546 81.772(8) ?
Te3 Ba1 Te1 . 7_546 135.294(14) ?
Te1 Ba1 Te1 7_556 7_546 80.958(12) ?
Te3 Ba1 Te2 1_545 1_556 137.957(5) ?
Te3 Ba1 Te2 . 1_556 137.957(5) ?
Te1 Ba1 Te2 7_556 1_556 74.903(10) ?
Te1 Ba1 Te2 7_546 1_556 74.903(10) ?
Te3 Ba1 Te2 1_545 7_556 121.448(12) ?
Te3 Ba1 Te2 . 7_556 71.916(8) ?
Te1 Ba1 Te2 7_556 7_556 92.276(8) ?
Te1 Ba1 Te2 7_546 7_556 149.445(13) ?
Te2 Ba1 Te2 1_556 7_556 74.567(11) ?
Te3 Ba1 Te2 1_545 7_546 71.916(8) ?
Te3 Ba1 Te2 . 7_546 121.448(12) ?
Te1 Ba1 Te2 7_556 7_546 149.445(13) ?
Te1 Ba1 Te2 7_546 7_546 92.276(8) ?
Te2 Ba1 Te2 1_556 7_546 74.567(10) ?
Te2 Ba1 Te2 7_556 7_546 78.496(12) ?
Te3 Ba1 Ba1 1_545 1_545 48.880(5) ?
Te3 Ba1 Ba1 . 1_545 131.120(4) ?
Te1 Ba1 Ba1 7_556 1_545 130.479(6) ?
Te1 Ba1 Ba1 7_546 1_545 49.521(6) ?
Te2 Ba1 Ba1 1_556 1_545 90.0 ?
Te2 Ba1 Ba1 7_556 1_545 129.248(6) ?
Te2 Ba1 Ba1 7_546 1_545 50.752(6) ?
Te3 Ba1 Ba1 1_545 1_565 131.120(5) ?
Te3 Ba1 Ba1 . 1_565 48.880(5) ?
Te1 Ba1 Ba1 7_556 1_565 49.521(6) ?
Te1 Ba1 Ba1 7_546 1_565 130.479(6) ?
Te2 Ba1 Ba1 1_556 1_565 90.0 ?
Te2 Ba1 Ba1 7_556 1_565 50.752(6) ?
Te2 Ba1 Ba1 7_546 1_565 129.248(6) ?
Ba1 Ba1 Ba1 1_545 1_565 180.0 ?
Te1 Y1 Te1 5 . 180.0 ?
Te1 Y1 Te2 5 7 91.596(9) ?
Te1 Y1 Te2 . 7 88.404(9) ?
Te1 Y1 Te2 5 3_445 88.404(9) ?
Te1 Y1 Te2 . 3_445 91.596(9) ?
Te2 Y1 Te2 7 3_445 180.000(12) ?
Te1 Y1 Te2 5 3_455 88.404(8) ?
Te1 Y1 Te2 . 3_455 91.596(8) ?
Te2 Y1 Te2 7 3_455 85.307(10) ?
Te2 Y1 Te2 3_445 3_455 94.693(10) ?
Te1 Y1 Te2 5 7_545 91.596(8) ?
Te1 Y1 Te2 . 7_545 88.404(8) ?
Te2 Y1 Te2 7 7_545 94.693(10) ?
Te2 Y1 Te2 3_445 7_545 85.307(10) ?
Te2 Y1 Te2 3_455 7_545 180.000(12) ?
Te3 Mn1 Te1 3_545 3 111.46(3) ?
Te3 Mn1 Te1 3_545 3_545 111.46(3) ?
Te1 Mn1 Te1 3 3_545 115.48(4) ?
Te3 Mn1 Te2 3_545 . 100.29(3) ?
Te1 Mn1 Te2 3 . 108.49(3) ?
Te1 Mn1 Te2 3_545 . 108.49(3) ?
Mn1 Te1 Mn1 3_445 3_455 115.48(4) ?
Mn1 Te1 Y1 3_445 . 79.20(2) ?
Mn1 Te1 Y1 3_455 . 79.20(2) ?
Mn1 Te1 Ba1 3_445 7_556 161.81(2) ?
Mn1 Te1 Ba1 3_455 7_556 81.497(19) ?
Y1 Te1 Ba1 . 7_556 98.816(11) ?
Mn1 Te1 Ba1 3_445 7_546 81.497(19) ?
Mn1 Te1 Ba1 3_455 7_546 161.81(2) ?
Y1 Te1 Ba1 . 7_546 98.816(11) ?
Ba1 Te1 Ba1 7_556 7_546 80.958(12) ?
Mn1 Te2 Y1 . 3 77.746(16) ?
Mn1 Te2 Y1 . 3_545 77.746(16) ?
Y1 Te2 Y1 3 3_545 94.693(10) ?
Mn1 Te2 Ba1 . 1_554 172.50(3) ?
Y1 Te2 Ba1 3 1_554 97.265(9) ?
Y1 Te2 Ba1 3_545 1_554 97.265(9) ?
Mn1 Te2 Ba1 . 7_556 80.273(19) ?
Y1 Te2 Ba1 3 7_556 89.148(7) ?
Y1 Te2 Ba1 3_545 7_556 156.314(12) ?
Ba1 Te2 Ba1 1_554 7_556 105.434(11) ?
Mn1 Te2 Ba1 . 7_546 80.273(19) ?
Y1 Te2 Ba1 3 7_546 156.314(12) ?
Y1 Te2 Ba1 3_545 7_546 89.148(6) ?
Ba1 Te2 Ba1 1_554 7_546 105.434(11) ?
Ba1 Te2 Ba1 7_556 7_546 78.496(11) ?
Mn1 Te3 Mn1 7_556 3_455 180.0 ?
Mn1 Te3 Ba1 7_556 1_565 83.888(18) ?
Mn1 Te3 Ba1 3_455 1_565 96.112(18) ?
Mn1 Te3 Ba1 7_556 5_556 96.112(18) ?
Mn1 Te3 Ba1 3_455 5_556 83.888(18) ?
Ba1 Te3 Ba1 1_565 5_556 180.0 ?
Mn1 Te3 Ba1 7_556 5_566 96.112(18) ?
Mn1 Te3 Ba1 3_455 5_566 83.888(18) ?
Ba1 Te3 Ba1 1_565 5_566 97.761(9) ?
Ba1 Te3 Ba1 5_556 5_566 82.239(9) ?
Mn1 Te3 Ba1 7_556 . 83.888(18) ?
Mn1 Te3 Ba1 3_455 . 96.112(18) ?
Ba1 Te3 Ba1 1_565 . 82.239(9) ?
Ba1 Te3 Ba1 5_556 . 97.761(9) ?
Ba1 Te3 Ba1 5_566 . 180.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 Te3 1_545 3.4808(3) ?
Ba1 Te3 . 3.4808(3) ?
Ba1 Te1 7_556 3.5262(4) ?
Ba1 Te1 7_546 3.5262(4) ?
Ba1 Te2 1_556 3.5602(5) ?
Ba1 Te2 7_556 3.6181(4) ?
Ba1 Te2 7_546 3.6181(4) ?
Ba1 Ba1 1_545 4.5782(3) ?
Ba1 Ba1 1_565 4.5782(3) ?
Y1 Te1 5 3.0683(4) ?
Y1 Te1 . 3.0683(4) ?
Y1 Te2 7 3.1125(3) ?
Y1 Te2 3_445 3.1125(3) ?
Y1 Te2 3_455 3.1125(3) ?
Y1 Te2 7_545 3.1125(3) ?
Mn1 Te3 3_545 2.6784(10) ?
Mn1 Te1 3 2.7070(6) ?
Mn1 Te1 3_545 2.7070(6) ?
Mn1 Te2 . 2.7531(11) ?

_cod_database_fobs_code 2022996
