#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:35:12 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302486 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575478
loop_
_publ_author_name
'Xie, Yun'
'Yao, Wen-Dong'
'Du, Qiu-Yang'
'Zhou, Wenfeng'
'Suen, Nian-Tzu'
'Liu, Wenlong'
'Guo, Sheng-Ping'
_publ_section_title
;
 From NaSc₃Ga₂Q₈ (Q = S, Se) to
 KGa₂In₃S₈: substitution of
 Sc³⁺ with In³⁺ 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 S8 Sc3, Na'
_chemical_formula_sum            'Ga2 Na S8 Sc3'
_chemical_formula_weight         553.79
_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             2024-03-25
_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                   7.6307(3)
_cell_length_b                   7.6307(3)
_cell_length_c                   6.1118(3)
_cell_measurement_reflns_used    4294
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      3.08
_cell_volume                     308.20(2)
_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 0.983
_diffrn_measured_fraction_theta_max 0.988
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4887
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.106
_diffrn_reflns_theta_min         3.333
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.220
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0682 before and 0.0341 after correction.
The Ratio of minimum to maximum transmission is 0.8057.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.984
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.0096
_refine_ls_R_factor_gt           0.0095
_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/[σ²(Fo²)+(0.0116P)²+0.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0258
_refine_ls_wR_factor_ref         0.0258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                338
_reflns_number_total             340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03501e2.cif
_cod_data_source_block           nasc3ga2s8
_cod_depositor_comments
'Adding full bibliography for 1575477--1575479.cif.'
_cod_original_cell_volume        308.20(3)
_cod_original_formula_sum        ' Na Ga2 Sc3 S8 '
_cod_database_code               1575478
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_shelx_res_file
;
    nasc3ga2s8.res created by SHELXL-2014/7

TITL nasc3ga2s8_a.res in P-3m1
REM Old TITL NaSc3Ga2S8 in P-3m1
REM SHELXT solution in P-3m1
REM R1 0.047, Rweak 0.007, Alpha 0.041, Orientation as input
REM Formula found by SHELXT: Na S8 Sc3 Ga2
CELL 0.71073 7.6307 7.6307 6.1118 90 90 120
ZERR 1 0.0003 0.0003 0.0003 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SFAC Ga Na S Sc
UNIT 2 1 8 3

L.S. 20 0 0
PLAN  5
TEMP 0
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\NaSc3Ga2S8.hkl">
REM </olex2.extras>

WGHT    0.011600    0.060100
EXTI    0.082957
FVAR       0.96278
GA1   1    0.666667    0.333333    0.397467    10.16667    0.01153    0.01153 =
         0.00627    0.00000    0.00000    0.00577
SC1   4    0.500000    0.000000    0.000000    10.25000    0.01014    0.00762 =
         0.00935   -0.00068   -0.00034    0.00381
S1    3    0.666667    0.333333    0.767845    10.16667    0.00979    0.00979 =
         0.00570    0.00000    0.00000    0.00489
S2    3    0.355801    0.177901    0.236506    10.50000    0.00895    0.01068 =
         0.00977    0.00069    0.00139    0.00447
NA1   2    0.000000    0.000000    0.500000    10.08333    0.01738    0.01738 =
         0.01689    0.00000    0.00000    0.00869
HKLF 4

REM  nasc3ga2s8_a.res in P-3m1
REM R1 =  0.0095 for     338 Fo > 4sig(Fo)  and  0.0096 for all     340 data
REM     20 parameters refined using      0 restraints

END

WGHT      0.0109      0.0591

REM Highest difference peak  0.406,  deepest hole -0.253,  1-sigma level  0.052
Q1    1   0.0000  0.0000  0.0000  10.08333  0.05    0.41
Q2    1   0.2645  0.1322  0.2692  10.50000  0.05    0.19
Q3    1   0.5191  0.2596  0.2442  10.50000  0.05    0.19
Q4    1   0.3329  0.1665  0.5780  10.50000  0.05    0.19
Q5    1   0.7153  0.2847  0.8671  10.50000  0.05    0.16
;
_shelx_res_checksum              66634
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.66667 0.33333 0.39747(3) 0.00978(9) Uani 1 6 d S T P . .
Sc1 Sc 0.5000 0.0000 0.0000 0.00932(10) Uani 1 4 d S T P . .
S1 S 0.66667 0.33333 0.76784(8) 0.00843(11) Uani 1 6 d S T P . .
S2 S 0.35580(4) 0.17790(2) 0.23651(5) 0.00999(9) Uani 1 2 d S T P . .
Na1 Na 0.0000 0.0000 0.5000 0.0172(3) Uani 1 12 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.01153(11) 0.01153(11) 0.00627(13) 0.000 0.000 0.00577(5)
Sc1 0.01014(13) 0.00762(15) 0.00935(17) -0.00068(10) -0.00034(5) 0.00381(8)
S1 0.00979(15) 0.00979(15) 0.0057(2) 0.000 0.000 0.00489(8)
S2 0.00895(15) 0.01068(12) 0.00977(16) 0.00069(5) 0.00139(10) 0.00447(7)
Na1 0.0174(4) 0.0174(4) 0.0169(6) 0.000 0.000 0.0087(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sc1 Ga1 Sc1 71.146(5) . 3_665 ?
Sc1 Ga1 Sc1 71.146(5) . 2_655 ?
Sc1 Ga1 Sc1 71.146(5) 2_655 3_665 ?
S1 Ga1 Sc1 137.799(3) . 3_665 ?
S1 Ga1 Sc1 137.799(3) . 2_655 ?
S1 Ga1 Sc1 137.799(3) . . ?
S1 Ga1 S2 115.589(9) . 2_655 ?
S1 Ga1 S2 115.589(9) . . ?
S1 Ga1 S2 115.589(9) . 3_665 ?
S2 Ga1 Sc1 51.473(6) . . ?
S2 Ga1 Sc1 51.473(6) 2_655 2_655 ?
S2 Ga1 Sc1 106.612(11) 2_655 3_665 ?
S2 Ga1 Sc1 51.473(6) 2_655 . ?
S2 Ga1 Sc1 106.612(11) 3_665 . ?
S2 Ga1 Sc1 106.613(11) . 2_655 ?
S2 Ga1 Sc1 51.473(6) 3_665 2_655 ?
S2 Ga1 Sc1 51.473(6) 3_665 3_665 ?
S2 Ga1 Sc1 51.473(6) . 3_665 ?
S2 Ga1 S2 102.720(11) . 3_665 ?
S2 Ga1 S2 102.720(11) 2_655 . ?
S2 Ga1 S2 102.720(11) 2_655 3_665 ?
Ga1 Sc1 Ga1 180.0 7_655 . ?
S1 Sc1 Ga1 80.586(9) 1_554 . ?
S1 Sc1 Ga1 99.414(9) 7_656 . ?
S1 Sc1 Ga1 80.586(9) 7_656 7_655 ?
S1 Sc1 Ga1 99.414(9) 1_554 7_655 ?
S1 Sc1 S1 180.0 1_554 7_656 ?
S2 Sc1 Ga1 43.764(7) . . ?
S2 Sc1 Ga1 43.764(7) 8 7_655 ?
S2 Sc1 Ga1 136.236(7) 8 . ?
S2 Sc1 Ga1 43.765(7) 7_655 7_655 ?
S2 Sc1 Ga1 136.236(7) . 7_655 ?
S2 Sc1 Ga1 43.764(7) 2_655 . ?
S2 Sc1 Ga1 136.236(7) 7_655 . ?
S2 Sc1 Ga1 136.236(7) 2_655 7_655 ?
S2 Sc1 S1 94.578(8) 8 1_554 ?
S2 Sc1 S1 94.577(8) 7_655 1_554 ?
S2 Sc1 S1 94.577(9) . 7_656 ?
S2 Sc1 S1 94.578(8) 2_655 7_656 ?
S2 Sc1 S1 85.423(8) 7_655 7_656 ?
S2 Sc1 S1 85.422(8) 2_655 1_554 ?
S2 Sc1 S1 85.423(8) . 1_554 ?
S2 Sc1 S1 85.422(8) 8 7_656 ?
S2 Sc1 S2 92.644(14) 2_655 7_655 ?
S2 Sc1 S2 180.0 7_655 . ?
S2 Sc1 S2 180.0 8 2_655 ?
S2 Sc1 S2 87.356(14) 8 7_655 ?
S2 Sc1 S2 87.355(14) 2_655 . ?
S2 Sc1 S2 92.645(14) 8 . ?
Ga1 S1 Sc1 122.787(9) . 3_666 ?
Ga1 S1 Sc1 122.787(9) . 2_656 ?
Ga1 S1 Sc1 122.787(9) . 1_556 ?
Sc1 S1 Sc1 93.448(12) 2_656 3_666 ?
Sc1 S1 Sc1 93.448(12) 2_656 1_556 ?
Sc1 S1 Sc1 93.448(12) 1_556 3_666 ?
Ga1 S2 Sc1 84.763(9) . 3_665 ?
Ga1 S2 Sc1 84.763(9) . . ?
Ga1 S2 Na1 120.003(13) . . ?
Sc1 S2 Sc1 95.549(10) . 3_665 ?
Sc1 S2 Na1 128.480(6) . . ?
Sc1 S2 Na1 128.480(6) 3_665 . ?
S2 Na1 S2 88.796(9) 8_556 . ?
S2 Na1 S2 91.204(9) 3 . ?
S2 Na1 S2 180.0 8_556 2 ?
S2 Na1 S2 180.0 7_556 . ?
S2 Na1 S2 88.796(9) 9_556 . ?
S2 Na1 S2 88.796(9) 3 7_556 ?
S2 Na1 S2 91.204(9) 8_556 7_556 ?
S2 Na1 S2 88.796(9) 3 8_556 ?
S2 Na1 S2 88.796(9) 9_556 2 ?
S2 Na1 S2 180.0 9_556 3 ?
S2 Na1 S2 91.204(9) 2 . ?
S2 Na1 S2 91.204(9) 3 2 ?
S2 Na1 S2 91.204(9) 9_556 8_556 ?
S2 Na1 S2 91.204(9) 9_556 7_556 ?
S2 Na1 S2 88.796(9) 2 7_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Sc1 3.27925(19) 2_655 ?
Ga1 Sc1 3.27925(18) 3_665 ?
Ga1 Sc1 3.27925(19) . ?
Ga1 S1 2.2637(5) . ?
Ga1 S2 2.2777(3) . ?
Ga1 S2 2.2777(3) 3_665 ?
Ga1 S2 2.2777(3) 2_655 ?
Sc1 Ga1 3.27924(19) 7_655 ?
Sc1 S1 2.6202(3) 7_656 ?
Sc1 S1 2.6202(3) 1_554 ?
Sc1 S2 2.5762(2) . ?
Sc1 S2 2.5762(2) 7_655 ?
Sc1 S2 2.5762(2) 8 ?
Sc1 S2 2.5762(2) 2_655 ?
S1 Sc1 2.6202(3) 1_556 ?
S1 Sc1 2.6202(3) 2_656 ?
S1 Sc1 2.6202(3) 3_666 ?
S2 Sc1 2.5762(2) 3_665 ?
S2 Na1 2.8499(3) . ?
Na1 S2 2.8499(3) 8_556 ?
Na1 S2 2.8499(3) 7_556 ?
Na1 S2 2.8499(3) 2 ?
Na1 S2 2.8499(3) 9_556 ?
Na1 S2 2.8499(3) 3 ?
