From NaSc<sub>3</sub>Ga<sub>2</sub>Q<sub>8</sub> (Q = S, Se) to KGa<sub>2</sub>In<sub>3</sub>S<sub>8</sub>: substitution of Sc<sup>3+</sup> with In<sup>3+</sup> to achieve doubled birefringence.
Xie, Yun; Yao, Wen-Dong; Du, Qiu-Yang; Zhou, Wenfeng; Suen, Nian-Tzu; Liu, Wenlong; Guo, Sheng-Ping; Chemical science 16 (2025) 17207–17213; doi:10.1039/d5sc03501e

data_1575479
_publ_section_title
;
 From NaSc<sub>3</sub>Ga<sub>2</sub>Q<sub>8</sub> (Q = S, Se) to
 KGa<sub>2</sub>In<sub>3</sub>S<sub>8</sub>: substitution of
 Sc<sup>3+</sup> with In<sup>3+</sup> to achieve doubled birefringence.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              17207
_journal_page_last               17213
_journal_paper_doi               10.1039/d5sc03501e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'Ga2 Sc3 Se8, Na'
_chemical_formula_sum            'Ga2 Na Sc3 Se8'
_chemical_formula_weight         928.99
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.9489(4)
_cell_length_b                   7.9489(4)
_cell_length_c                   6.4065(4)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.96
_cell_volume                     350.56(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3702
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.075
_diffrn_reflns_theta_min         2.959
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    25.923
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.5264.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.400
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0148(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0129
_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^)+(0.0115P)^2^+0.1167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                357
_reflns_number_total             377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03501e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1575477--1575479.cif.'
_cod_original_cell_volume        350.56(4)
_cod_database_code               1575479
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.625
_shelx_estimated_absorpt_t_min   0.357
_olex2_refinement_description
;
;
_shelx_res_checksum              94246
_olex2_submission_special_instructions 'No special instructions were received'