Synthesis, crystal structure, photocatalysis, photocurrent response: one-dimensional K2HgSnSe4 and three-dimensional Na6Cu8Sn3Se13
Teri, Gele; Li, Na; Bai, Sagala; E., Namila; Baiyin, Menghe; CrystEngComm 23 (2021) 6079–6085; doi:10.1039/D1CE00821H

data_7243357
_publ_section_title
;
 Synthesis, crystal structure, photocatalysis, photocurrent response:
 one-dimensional K2HgSnSe4 and three-dimensional Na6Cu8Sn3Se13
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6079
_journal_page_last               6085
_journal_paper_doi               10.1039/D1CE00821H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Cu8 Na6 Se13 Sn3'
_chemical_formula_sum            'Cu8 Na6 Se13 Sn3'
_chemical_formula_weight         2028.81
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-28
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4754(8)
_cell_length_b                   18.4754(8)
_cell_length_c                   18.4754(8)
_cell_measurement_reflns_used    311
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      26.9520
_cell_measurement_theta_min      4.4110
_cell_volume                     6306.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1508
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         3.820
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.274
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.158
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         345
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0461P)^2^+134.3837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                275
_reflns_number_total             345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00821h2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7243356--7243357.cif.'
_cod_original_cell_volume        6306.4(8)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7243357
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.210
_shelx_estimated_absorpt_t_min   0.172
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Na1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: Na1(0.25)
;
_shelx_res_checksum              82294
_shelx_hkl_checksum              85857
_olex2_submission_special_instructions 'No special instructions were received'