Low thermal conductivity in a new mixed metal telluride Mn<sub>1.8(1)</sub>In<sub>0.8(1)</sub>Si<sub>2</sub>Te<sub>6</sub>.
Shahid, Omair; Yadav, Sweta; Manna, Kaustuv; Thakur, Gohil S.; Prakash, Jai; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6245–6255; doi:10.1039/d3dt03900e

data_7715457
_publ_section_title
;
 Low thermal conductivity in a new mixed metal telluride
 Mn<sub>1.8(1)</sub>In<sub>0.8(1)</sub>Si<sub>2</sub>Te<sub>6</sub>.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6245
_journal_page_last               6255
_journal_paper_doi               10.1039/d3dt03900e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'In0.8 Mn1.76 Si2 Te6'
_chemical_formula_weight         1010.37
_space_group_crystal_system      trigonal
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-10-30 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.0483(7)
_cell_length_b                   7.0483(7)
_cell_length_c                   7.1277(8)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.86
_cell_volume                     306.65(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6008
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_min         2.858
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    17.414
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.471
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.087
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_refine_diff_density_max         2.715
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0316P)^2^+6.2956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                300
_reflns_number_total             365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03900e2.cif
_cod_data_source_block           in08mn18si2te6
_cod_depositor_comments          'Adding full bibliography for 7715457.cif.'
_cod_original_cell_volume        306.65(7)
_cod_original_formula_sum        'In0.80 Mn1.76 Si2 Te6'
_cod_database_code               7715457
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.632
_shelx_res_checksum              37248