# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NaScSe2_final2
_database_code_depnum_ccdc_archive 'CCDC 2157841'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na Sc Se2'
_chemical_formula_weight         225.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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.
;

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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   3.9191(6)
_cell_length_b                   3.9191(6)
_cell_length_c                   20.708(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     275.45(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    920
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      30.05

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.085
_exptl_crystal_F_000             300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    21.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1178
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         30.269
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             133
_reflns_number_gt                130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         133
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Na01 Na 0.000000 0.000000 0.000000 0.0243(7) Uani 1 12 d S T P . .
Sc01 Sc 0.000000 0.000000 0.500000 0.0135(3) Uani 1 12 d S T P . .
Se01 Se 0.000000 0.000000 0.23958(2) 0.01319(18) Uani 1 6 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
Na01 0.0247(9) 0.0247(9) 0.0234(16) 0.000 0.000 0.0123(4)
Sc01 0.0115(3) 0.0115(3) 0.0174(6) 0.000 0.000 0.00577(17)
Se01 0.01196(19) 0.01196(19) 0.0157(3) 0.000 0.000 0.00598(10)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Na01 Se01 2.9814(5) 25 ?
Na01 Se01 2.9814(5) 13_444 ?
Na01 Se01 2.9814(5) 25_445 ?
Na01 Se01 2.9814(5) 13_554 ?
Na01 Se01 2.9814(5) 25_455 ?
Na01 Se01 2.9814(5) 13_544 ?
Na01 Na01 3.9191(6) 1_445 ?
Na01 Na01 3.9191(6) 1_665 ?
Na01 Na01 3.9191(6) 1_545 ?
Na01 Na01 3.9191(6) 1_655 ?
Na01 Na01 3.9191(6) 1_455 ?
Na01 Na01 3.9191(6) 1_565 ?
Sc01 Se01 2.7203(4) 31_445 ?
Sc01 Se01 2.7203(4) 7 ?
Sc01 Se01 2.7203(4) 31 ?
Sc01 Se01 2.7203(4) 7_445 ?
Sc01 Se01 2.7203(4) 7_455 ?
Sc01 Se01 2.7203(4) 31_545 ?

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
Se01 Na01 Se01 180.000(13) 25 13_444 ?
Se01 Na01 Se01 82.182(16) 25 25_445 ?
Se01 Na01 Se01 97.818(16) 13_444 25_445 ?
Se01 Na01 Se01 97.818(16) 25 13_554 ?
Se01 Na01 Se01 82.182(16) 13_444 13_554 ?
Se01 Na01 Se01 180.000(13) 25_445 13_554 ?
Se01 Na01 Se01 82.182(16) 25 25_455 ?
Se01 Na01 Se01 97.818(16) 13_444 25_455 ?
Se01 Na01 Se01 82.182(16) 25_445 25_455 ?
Se01 Na01 Se01 97.818(16) 13_554 25_455 ?
Se01 Na01 Se01 97.818(16) 25 13_544 ?
Se01 Na01 Se01 82.182(16) 13_444 13_544 ?
Se01 Na01 Se01 97.818(16) 25_445 13_544 ?
Se01 Na01 Se01 82.182(16) 13_554 13_544 ?
Se01 Na01 Se01 180.000(13) 25_455 13_544 ?
Se01 Na01 Na01 131.091(8) 25 1_445 ?
Se01 Na01 Na01 48.909(8) 13_444 1_445 ?
Se01 Na01 Na01 48.909(8) 25_445 1_445 ?
Se01 Na01 Na01 131.091(8) 13_554 1_445 ?
Se01 Na01 Na01 90.0 25_455 1_445 ?
Se01 Na01 Na01 90.0 13_544 1_445 ?
Se01 Na01 Na01 48.909(8) 25 1_665 ?
Se01 Na01 Na01 131.091(8) 13_444 1_665 ?
Se01 Na01 Na01 131.091(8) 25_445 1_665 ?
Se01 Na01 Na01 48.909(8) 13_554 1_665 ?
Se01 Na01 Na01 90.0 25_455 1_665 ?
Se01 Na01 Na01 90.0 13_544 1_665 ?
Na01 Na01 Na01 180.0 1_445 1_665 ?
Se01 Na01 Na01 90.0 25 1_545 ?
Se01 Na01 Na01 90.0 13_444 1_545 ?
Se01 Na01 Na01 48.909(8) 25_445 1_545 ?
Se01 Na01 Na01 131.091(8) 13_554 1_545 ?
Se01 Na01 Na01 131.091(8) 25_455 1_545 ?
Se01 Na01 Na01 48.909(8) 13_544 1_545 ?
Na01 Na01 Na01 60.0 1_445 1_545 ?
Na01 Na01 Na01 120.0 1_665 1_545 ?
Se01 Na01 Na01 48.909(8) 25 1_655 ?
Se01 Na01 Na01 131.091(8) 13_444 1_655 ?
Se01 Na01 Na01 90.0 25_445 1_655 ?
Se01 Na01 Na01 90.0 13_554 1_655 ?
Se01 Na01 Na01 131.091(8) 25_455 1_655 ?
Se01 Na01 Na01 48.909(8) 13_544 1_655 ?
Na01 Na01 Na01 120.0 1_445 1_655 ?
Na01 Na01 Na01 60.0 1_665 1_655 ?
Na01 Na01 Na01 60.0 1_545 1_655 ?
Se01 Na01 Na01 131.091(8) 25 1_455 ?
Se01 Na01 Na01 48.909(8) 13_444 1_455 ?
Se01 Na01 Na01 90.0 25_445 1_455 ?
Se01 Na01 Na01 90.0 13_554 1_455 ?
Se01 Na01 Na01 48.909(8) 25_455 1_455 ?
Se01 Na01 Na01 131.091(8) 13_544 1_455 ?
Na01 Na01 Na01 60.0 1_445 1_455 ?
Na01 Na01 Na01 120.0 1_665 1_455 ?
Na01 Na01 Na01 120.0 1_545 1_455 ?
Na01 Na01 Na01 180.0 1_655 1_455 ?
Se01 Na01 Na01 90.0 25 1_565 ?
Se01 Na01 Na01 90.0 13_444 1_565 ?
Se01 Na01 Na01 131.091(8) 25_445 1_565 ?
Se01 Na01 Na01 48.909(8) 13_554 1_565 ?
Se01 Na01 Na01 48.909(8) 25_455 1_565 ?
Se01 Na01 Na01 131.091(8) 13_544 1_565 ?
Na01 Na01 Na01 120.0 1_445 1_565 ?
Na01 Na01 Na01 60.0 1_665 1_565 ?
Na01 Na01 Na01 180.0 1_545 1_565 ?
Na01 Na01 Na01 120.0 1_655 1_565 ?
Na01 Na01 Na01 60.0 1_455 1_565 ?
Se01 Sc01 Se01 180.0 31_445 7 ?
Se01 Sc01 Se01 92.166(15) 31_445 31 ?
Se01 Sc01 Se01 87.834(15) 7 31 ?
Se01 Sc01 Se01 87.834(15) 31_445 7_445 ?
Se01 Sc01 Se01 92.166(15) 7 7_445 ?
Se01 Sc01 Se01 180.0 31 7_445 ?
Se01 Sc01 Se01 87.835(16) 31_445 7_455 ?
Se01 Sc01 Se01 92.165(15) 7 7_455 ?
Se01 Sc01 Se01 87.835(15) 31 7_455 ?
Se01 Sc01 Se01 92.165(15) 7_445 7_455 ?
Se01 Sc01 Se01 92.165(15) 31_445 31_545 ?
Se01 Sc01 Se01 87.835(16) 7 31_545 ?
Se01 Sc01 Se01 92.165(15) 31 31_545 ?
Se01 Sc01 Se01 87.835(15) 7_445 31_545 ?
Se01 Sc01 Se01 180.000(16) 7_455 31_545 ?
Sc01 Se01 Sc01 92.166(16) 13_444 13_554 ?
Sc01 Se01 Sc01 92.166(16) 13_444 13_544 ?
Sc01 Se01 Sc01 92.166(15) 13_554 13_544 ?
Sc01 Se01 Na01 173.088(15) 13_444 7 ?
Sc01 Se01 Na01 92.627(11) 13_554 7 ?
Sc01 Se01 Na01 92.627(11) 13_544 7 ?
Sc01 Se01 Na01 92.627(11) 13_444 7_445 ?
Sc01 Se01 Na01 173.088(15) 13_554 7_445 ?
Sc01 Se01 Na01 92.627(11) 13_544 7_445 ?
Na01 Se01 Na01 82.182(16) 7 7_445 ?
Sc01 Se01 Na01 92.627(11) 13_444 7_455 ?
Sc01 Se01 Na01 92.627(11) 13_554 7_455 ?
Sc01 Se01 Na01 173.088(15) 13_544 7_455 ?
Na01 Se01 Na01 82.182(16) 7 7_455 ?
Na01 Se01 Na01 82.182(16) 7_445 7_455 ?

_refine_diff_density_max         1.139
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.146

_shelx_res_file                  
;
TITL NaScSe2_final_2.res in R-3m
    NaScSe2_final2.res
    created by SHELXL-2019/1 at 00:30:11 on 14-Sep-2022
CELL 0.71073 3.9191 3.9191 20.7081 90 90 120
ZERR 3 0.0006 0.0006 0.005 0 0 0
LATT 3
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 Na Sc Se
UNIT 3 3 6

L.S. 4 0 0
PLAN  5
TEMP 0
list 4
fmap 2 53
acta

WGHT    0.020500
FVAR       0.42372
NA01  1    0.000000    0.000000    0.000000    10.08333    0.02467    0.02467 =
         0.02344    0.00000    0.00000    0.01234
SC01  2    0.000000    0.000000    0.500000    10.08333    0.01155    0.01155 =
         0.01742    0.00000    0.00000    0.00577
SE01  3    0.000000    0.000000    0.239585    10.16667    0.01196    0.01196 =
         0.01566    0.00000    0.00000    0.00598
HKLF 4




REM  NaScSe2_final_2.res in R-3m
REM wR2 = 0.0427, GooF = S = 1.240, Restrained GooF = 1.240 for all data
REM R1 = 0.0168 for 130 Fo > 4sig(Fo) and 0.0176 for all 133 data
REM 8 parameters refined using 0 restraints

END

WGHT      0.0205      0.0000

REM Highest difference peak  1.139,  deepest hole -0.467,  1-sigma level  0.146
Q1    1   0.0000  0.0000  0.2830  10.16667  0.05    1.14
Q2    1   0.0000  0.0000  0.1970  10.16667  0.05    0.94
Q3    1   0.0000  0.0000  0.5627  10.16667  0.05    0.35
Q4    1  -0.3333  0.3333 -0.0211  10.16667  0.05    0.34
Q5    1   0.0977 -0.0977  0.2370  10.50000  0.05    0.33
;
_shelx_res_checksum              439
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NaScTe2
_database_code_depnum_ccdc_archive 'CCDC 2163260'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_NaScTe2             
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From Te01            4.69 eA-3
RESPONSE: The structure contains heavy Te elements. The observed peak of 4.69 eA-3 is not alarming. It could be an artifact of due to the limitation of absorption correction.
;
_vrf_PLAT971_NaScTe2_2           
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Te01            3.25 eA-3
RESPONSE: The structure contains heavy Te elements. The observed peak of 3.25 eA-3 is not alarming. It could be an artifact of due to the limitation of absorption correction.
;
_vrf_PLAT971_NaScTe2_3           
;
PROBLEM: Check Calcd Resid. Dens.  1.54Ang From Te01            2.96 eA-3
RESPONSE: The structure contains heavy Te elements. The observed peak of 2.96 eA-3 is not alarming. It could be an artifact of due to the limitation of absorption correction.
;
_vrf_PLAT971_NaScTe2_4           
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Sc01            1.90 eA-3
RESPONSE: The structure contains heavy Te elements. The observed peak of 4.69 eA-3 is not alarming. It could be an artifact of due to the limitation of absorption correction.
;
# Added during the CSD deposition process: Sunday 25 September 2022 02:26 PM
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na Sc Te2'
_chemical_formula_weight         323.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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.
;

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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   4.2217(6)
_cell_length_b                   4.2217(6)
_cell_length_c                   22.5344(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     347.82(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    346
_cell_measurement_theta_min      5.45
_cell_measurement_theta_max      26.47

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.628
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    13.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3139
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            750
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         28.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             139
_reflns_number_gt                114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+17.6408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         139
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Na01 Na 0.000000 0.000000 0.000000 0.035(4) Uani 1 12 d S T P . .
Sc01 Sc 0.000000 0.000000 0.500000 0.0208(15) Uani 1 12 d S T P . .
Te01 Te 0.000000 0.000000 0.24010(7) 0.0211(6) Uani 1 6 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
Na01 0.037(6) 0.037(6) 0.030(8) 0.000 0.000 0.019(3)
Sc01 0.0117(19) 0.0117(19) 0.039(4) 0.000 0.000 0.0058(10)
Te01 0.0146(6) 0.0146(6) 0.0343(10) 0.000 0.000 0.0073(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Na01 Te01 3.2180(11) 25 ?
Na01 Te01 3.2180(11) 13_444 ?
Na01 Te01 3.2180(11) 25_445 ?
Na01 Te01 3.2180(11) 13_554 ?
Na01 Te01 3.2180(11) 13_544 ?
Na01 Te01 3.2180(11) 25_455 ?
Sc01 Te01 2.9460(10) 31_445 ?
Sc01 Te01 2.9460(10) 7 ?
Sc01 Te01 2.9460(10) 31 ?
Sc01 Te01 2.9460(10) 7_445 ?
Sc01 Te01 2.9461(10) 7_455 ?
Sc01 Te01 2.9461(10) 31_545 ?

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
Te01 Na01 Te01 180.00(5) 25 13_444 ?
Te01 Na01 Te01 81.98(3) 25 25_445 ?
Te01 Na01 Te01 98.02(3) 13_444 25_445 ?
Te01 Na01 Te01 98.02(3) 25 13_554 ?
Te01 Na01 Te01 81.98(3) 13_444 13_554 ?
Te01 Na01 Te01 180.00(5) 25_445 13_554 ?
Te01 Na01 Te01 98.02(3) 25 13_544 ?
Te01 Na01 Te01 81.98(3) 13_444 13_544 ?
Te01 Na01 Te01 98.02(3) 25_445 13_544 ?
Te01 Na01 Te01 81.98(3) 13_554 13_544 ?
Te01 Na01 Te01 81.98(3) 25 25_455 ?
Te01 Na01 Te01 98.02(3) 13_444 25_455 ?
Te01 Na01 Te01 81.98(3) 25_445 25_455 ?
Te01 Na01 Te01 98.02(3) 13_554 25_455 ?
Te01 Na01 Te01 180.00(5) 13_544 25_455 ?
Te01 Sc01 Te01 180.0 31_445 7 ?
Te01 Sc01 Te01 91.53(4) 31_445 31 ?
Te01 Sc01 Te01 88.47(4) 7 31 ?
Te01 Sc01 Te01 88.47(4) 31_445 7_445 ?
Te01 Sc01 Te01 91.53(4) 7 7_445 ?
Te01 Sc01 Te01 180.0 31 7_445 ?
Te01 Sc01 Te01 88.47(4) 31_445 7_455 ?
Te01 Sc01 Te01 91.53(4) 7 7_455 ?
Te01 Sc01 Te01 88.47(4) 31 7_455 ?
Te01 Sc01 Te01 91.53(4) 7_445 7_455 ?
Te01 Sc01 Te01 91.53(4) 31_445 31_545 ?
Te01 Sc01 Te01 88.47(4) 7 31_545 ?
Te01 Sc01 Te01 91.53(4) 31 31_545 ?
Te01 Sc01 Te01 88.47(4) 7_445 31_545 ?
Te01 Sc01 Te01 180.00(5) 7_455 31_545 ?
Sc01 Te01 Sc01 91.53(4) 13_444 13_554 ?
Sc01 Te01 Sc01 91.53(4) 13_444 13_544 ?
Sc01 Te01 Sc01 91.53(4) 13_554 13_544 ?
Sc01 Te01 Na01 173.41(5) 13_444 7 ?
Sc01 Te01 Na01 93.061(7) 13_554 7 ?
Sc01 Te01 Na01 93.062(8) 13_544 7 ?
Sc01 Te01 Na01 93.061(8) 13_444 7_445 ?
Sc01 Te01 Na01 173.41(5) 13_554 7_445 ?
Sc01 Te01 Na01 93.062(8) 13_544 7_445 ?
Na01 Te01 Na01 81.98(3) 7 7_445 ?
Sc01 Te01 Na01 93.062(8) 13_444 7_455 ?
Sc01 Te01 Na01 93.062(8) 13_554 7_455 ?
Sc01 Te01 Na01 173.41(5) 13_544 7_455 ?
Na01 Te01 Na01 81.98(3) 7 7_455 ?
Na01 Te01 Na01 81.98(3) 7_445 7_455 ?

_refine_diff_density_max         4.410
_refine_diff_density_min         -2.657
_refine_diff_density_rms         0.482

_shelx_res_file                  
;
TITL NaScTe2_w22_Tidy.res in R-3m
    NaScTe2_w22.res
    created by SHELXL-2017/1 at 11:25:38 on 13-Sep-2022

CELL 0.71073 4.2217 4.2217 22.5344 90 90 120
ZERR 3 0.0006 0.0006 0.0014 0 0 0
LATT 3
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 Na Sc Te
UNIT 3 3 6

L.S. 4 0 0
PLAN  20
TEMP 0
list 4
fmap 2 53
acta

WGHT    0.039500   17.640800
FVAR       0.31111
NA01  1    0.000000    0.000000    0.000000    10.08333    0.03707    0.03707 =
         0.02989    0.00000    0.00000    0.01853
SC01  2    0.000000    0.000000    0.500000    10.08333    0.01167    0.01167 =
         0.03903    0.00000    0.00000    0.00583
TE01  3    0.000000    0.000000    0.240098    10.16667    0.01455    0.01455 =
         0.03432    0.00000    0.00000    0.00728
HKLF 4




REM  NaScTe2_w22_Tidy.res in R-3m
REM R1 =  0.0456 for     114 Fo > 4sig(Fo)  and  0.0771 for all     139 data
REM      8 parameters refined using      0 restraints

END

WGHT      0.0395     17.6273

REM Highest difference peak  4.410,  deepest hole -2.657,  1-sigma level  0.482
Q1    1   0.0000  0.0000  0.2041  10.16667  0.05    4.41
Q2    1   0.0000  0.0000  0.2750  10.16667  0.05    3.71
Q3    1   0.0000  0.0000  0.1635  10.16667  0.05    2.85
Q4    1  -0.0790 -0.1580  0.2422  10.50000  0.05    1.81
Q5    1   0.3333 -0.3333  0.0280  10.16667  0.05    1.58
Q6    1   0.0894 -0.0894 -0.0387  10.50000  0.05    1.18
Q7    1  -0.2414 -0.4828  0.2448  10.50000  0.05    1.13
Q8    1   0.1804  0.3608  0.2183  10.50000  0.05    1.12
Q9    1   0.0000  0.0000  0.3043  10.16667  0.05    1.09
Q10   1  -0.3115 -0.1557  0.2098  10.50000  0.05    1.09
Q11   1   0.0000  0.0000  0.4253  10.16667  0.05    1.09
Q12   1   0.0000  0.0000  0.4579  10.16667  0.05    1.08
Q13   1  -0.1431  0.4285 -0.0009  10.50000  0.05    0.99
Q14   1  -0.3066 -0.2270  0.2067  11.00000  0.05    0.98
Q15   1  -0.1173 -0.2346  0.3047  10.50000  0.05    0.97
Q16   1  -0.2547  0.2547 -0.0567  10.50000  0.05    0.96
Q17   1  -0.3333  0.3333  0.2119  10.16667  0.05    0.96
Q18   1  -0.0680  0.2576  0.2163  11.00000  0.05    0.91
Q19   1   0.1932  0.3864  0.5081  10.50000  0.05    0.89
Q20   1   0.0714  0.1428  0.2294  10.50000  0.05    0.86
;
_shelx_res_checksum              71930
