Synthesis and physical characteristics of narrow bandgap chalcogenide SnZrSe3
Kondrotas, Rokas; Juskenas, Remigijus; Krotkus, Arunas; Pakstas, Vidas; Suchodolskis, Arturas; Mekys, Algirdas; Franckevicius, Marius; Talaikis, Martynas; Muska, Katri; Li, Xiaofeng; Kauk-Kuusik Marit; Kravtsov Victor; Open Research Europe 2 (2023) 1–12; doi:10.12688/openreseurope.15168.1

data_1568386
_publ_section_title
;
 Synthesis and physical characteristics of narrow bandgap chalcogenide
 SnZrSe3
;
_journal_issue                   138
_journal_name_full               'Open Research Europe'
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.12688/openreseurope.15168.1
_journal_volume                  2
_journal_year                    2023
_chemical_formula_sum            'Se3 Sn Zr'
_chemical_formula_weight         446.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5862(4)
_cell_length_b                   3.84427(10)
_cell_length_c                   14.3959(5)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6500
_cell_measurement_theta_min      3.5450
_cell_volume                     530.52(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7145
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.964
_diffrn_reflns_theta_min         3.540
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    27.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.594
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0343P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                576
_reflns_number_total             602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            V_6244_upd.cif
_cod_data_source_block           V_6244
_cod_database_code               1568386
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.056
_shelx_estimated_absorpt_t_max   0.687
_shelx_res_checksum              16840
_shelx_hkl_checksum              4919