Syntheses and characterization of two new layered ternary chalcogenides NaScQ2 (Q = Se and Te)
Panigrahi, Gopabandhu; Yadav, Sweta; Jana, Subhendu; Ghosh, Arghya; Niranjan, Manish K.; Prakash, Jai; New Journal of Chemistry 46 (2022) 22076–22087; doi:10.1039/D2NJ04783G

data_7062020
_publ_section_title
;
 Syntheses and characterization of two new layered ternary chalcogenides
 NaScQ2 (Q = Se and Te)
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22076
_journal_page_last               22087
_journal_paper_doi               10.1039/D2NJ04783G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'Na Sc Te2'
_chemical_formula_weight         323.15
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-09-25 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.2217(6)
_cell_length_b                   4.2217(6)
_cell_length_c                   22.5344(14)
_cell_measurement_reflns_used    346
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      5.45
_cell_volume                     347.82(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.993
_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  0.0886
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            750
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.235
_diffrn_reflns_theta_min         2.712
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    13.797
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    4.628
_exptl_crystal_description       Block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.068
_refine_diff_density_max         4.410
_refine_diff_density_min         -2.657
_refine_diff_density_rms         0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0395P)^2^+17.6408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                114
_reflns_number_total             139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04783g2.cif
_cod_data_source_block           NaScTe2
_cod_depositor_comments
'Adding full bibliography for 7062019--7062020.cif.'
_cod_original_cell_volume        347.82(10)
_cod_database_code               7062020
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              71930