Exploring the Structure and Properties of VwSeyTe2−y Mixed Crystals in the VTe2–VSe2 System
Kurig, Sophia; Ketter, Fabian; Frommelius, Anne; Hakala, B. Viliam; van Leusen, Jan; Friese, Karen; Dronskowski, Richard; Inorganics 11 (2023) 481–; doi:10.3390/inorganics11120481

data_1570711
_publ_section_title
;
 Exploring the Structure and Properties of VwSeyTe2&#x2212;y Mixed
 Crystals in the VTe2--VSe2 System
;
_journal_issue                   12
_journal_name_full               Inorganics
_journal_page_first              481
_journal_paper_doi               10.3390/inorganics11120481
_journal_volume                  11
_journal_year                    2023
_chemical_formula_sum            'Se0.42 Te1.58 V1.1'
_chemical_formula_weight         290.81
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.633(7)
_cell_length_b                   3.633(7)
_cell_length_c                   6.365(12)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.704
_cell_measurement_theta_min      3.201
_cell_volume                     72.8(2)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.001
_diffrn_reflns_theta_min         3.201
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    24.140
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABAS, R. H. Blessing, Acta Crystallogr. A 1995, 51, 33'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.639
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             122
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.200(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0240P)^2^+0.2441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                107
_reflns_number_total             111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            V1.10Se0.42Te1.58_final.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        72.7(3)
_cod_original_formula_sum        'Se0.42 Te1.58 V1.10'
_cod_database_code               1570711
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              13728
_shelx_hkl_checksum              40612