Alkali halide flux synthesis, crystal structure, and photoelectric response of quaternary thiosilicates K3Ga3Si7S20 and K2ZnSi3S8
Liu, Jia-Ting; Ablez, Abdusalam; Hu, Qian-Qian; Tang, Jun-Hao; Lv, Chuan; Yang, Lu; Feng, Mei-Ling; Huang, Xiao-Ying; CrystEngComm 26 (2024) 691–696; doi:10.1039/D3CE00960B

data_7248013
_publ_section_title
;
 Alkali halide flux synthesis, crystal structure, and photoelectric
 response of quaternary thiosilicates K3Ga3Si7S20 and K2ZnSi3S8
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              691
_journal_page_last               696
_journal_paper_doi               10.1039/D3CE00960B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'Ga3 K3 S20 Si7'
_chemical_formula_weight         1164.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-30 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.048(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6611(7)
_cell_length_b                   36.847(3)
_cell_length_c                   6.6223(8)
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9720
_cell_measurement_theta_min      3.8020
_cell_volume                     1625.1(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.3468
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11559
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_min         3.480
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0248P)^2^+5.7610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2686
_reflns_number_total             3901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00960b2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7248013--7248014.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248013
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.558
_shelx_res_checksum              86585