# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_er
_database_code_depnum_ccdc_archive 'CCDC 2505424'
loop_
_audit_author_name
_audit_author_address
PtGa
;the department of chemistry and chemical biology
United States of America
;
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2026-06-10 downloaded from the CCDC.
;
_audit_creation_date             2025-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Ga4 Pt4)'
_chemical_formula_sum            'Ga Pt'
_chemical_formula_weight         264.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   4.8979(3)
_cell_length_b                   4.8979(3)
_cell_length_c                   4.8979(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     117.50(2)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    1057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      4.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    140.939
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.2360
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1880 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.3161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    14.970
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       SHEET
_exptl_crystal_F_000             436
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            708
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         5.889
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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_source                   ?
_reflns_Friedel_coverage         0.521
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                73
_reflns_number_total             73
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.449
_refine_ls_abs_structure_details 
;
 Flack x determined using 25 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.360
_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)+(0.0186P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0409
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.35336(10) 0.35336(10) 0.35336(10) 0.0044(5) Uani 1 3 d S T P . .
Ga1 Ga 0.6568(3) 0.6568(3) 0.6568(3) 0.0049(7) Uani 1 3 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
Pt1 0.0044(5) 0.0044(5) 0.0044(5) 0.0002(2) 0.0002(2) 0.0002(2)
Ga1 0.0049(7) 0.0049(7) 0.0049(7) -0.0007(6) -0.0007(6) -0.0007(6)

_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
Pt1 Pt1 3.0143(2) 4_556 ?
Pt1 Pt1 3.0143(2) 4_456 ?
Pt1 Pt1 3.0143(2) 3_645 ?
Pt1 Pt1 3.0143(2) 2_564 ?
Pt1 Pt1 3.0143(2) 2_565 ?
Pt1 Ga1 2.574(3) . ?
Pt1 Ga1 2.5854(17) 2_664 ?
Pt1 Ga1 2.5854(17) 3_646 ?
Pt1 Ga1 2.6783(10) 3_645 ?
Pt1 Ga1 2.6783(10) 4_456 ?
Pt1 Ga1 2.5854(17) 4_466 ?
Pt1 Ga1 2.6783(10) 2_564 ?

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
Pt1 Pt1 Pt1 105.92(3) 2_564 4_456 ?
Pt1 Pt1 Pt1 92.63(3) 4_556 2_565 ?
Pt1 Pt1 Pt1 60.0 4_456 2_565 ?
Pt1 Pt1 Pt1 105.92(3) 4_456 3_645 ?
Pt1 Pt1 Pt1 108.672(8) 2_564 2_565 ?
Pt1 Pt1 Pt1 145.100(13) 2_564 4_556 ?
Pt1 Pt1 Pt1 145.100(13) 3_645 2_565 ?
Pt1 Pt1 Pt1 108.672(8) 4_456 4_556 ?
Pt1 Pt1 Pt1 60.0 3_645 4_556 ?
Pt1 Pt1 Pt1 105.92(3) 2_564 3_645 ?
Ga1 Pt1 Pt1 112.82(3) . 2_564 ?
Ga1 Pt1 Pt1 89.282(19) 2_564 2_565 ?
Ga1 Pt1 Pt1 89.282(19) 4_456 4_556 ?
Ga1 Pt1 Pt1 54.34(3) 4_466 2_564 ?
Ga1 Pt1 Pt1 53.38(6) 3_645 3_645 ?
Ga1 Pt1 Pt1 157.64(4) 3_646 2_564 ?
Ga1 Pt1 Pt1 56.53(4) 4_466 2_565 ?
Ga1 Pt1 Pt1 91.06(3) 2_664 2_564 ?
Ga1 Pt1 Pt1 53.63(4) 4_456 3_645 ?
Ga1 Pt1 Pt1 107.98(4) 4_456 2_564 ?
Ga1 Pt1 Pt1 128.56(4) 4_466 4_556 ?
Ga1 Pt1 Pt1 53.38(6) 2_564 2_564 ?
Ga1 Pt1 Pt1 109.82(5) 3_645 4_556 ?
Ga1 Pt1 Pt1 53.63(4) 3_645 2_564 ?
Ga1 Pt1 Pt1 128.56(4) 2_664 2_565 ?
Ga1 Pt1 Pt1 112.82(3) . 4_456 ?
Ga1 Pt1 Pt1 54.34(3) 2_664 3_645 ?
Ga1 Pt1 Pt1 91.06(3) 4_466 4_456 ?
Ga1 Pt1 Pt1 107.98(4) 2_564 3_645 ?
Ga1 Pt1 Pt1 54.34(3) 3_646 4_456 ?
Ga1 Pt1 Pt1 56.62(3) . 4_556 ?
Ga1 Pt1 Pt1 157.64(4) 2_664 4_456 ?
Ga1 Pt1 Pt1 56.53(4) 3_646 4_556 ?
Ga1 Pt1 Pt1 53.38(6) 4_456 4_456 ?
Ga1 Pt1 Pt1 157.37(4) 2_564 4_556 ?
Ga1 Pt1 Pt1 53.63(4) 2_564 4_456 ?
Ga1 Pt1 Pt1 56.62(3) . 2_565 ?
Ga1 Pt1 Pt1 107.98(4) 3_645 4_456 ?
Ga1 Pt1 Pt1 54.34(3) 3_646 2_565 ?
Ga1 Pt1 Pt1 112.82(3) . 3_645 ?
Ga1 Pt1 Pt1 109.82(5) 4_456 2_565 ?
Ga1 Pt1 Pt1 157.64(4) 4_466 3_645 ?
Ga1 Pt1 Pt1 157.37(4) 3_645 2_565 ?
Ga1 Pt1 Pt1 91.06(3) 3_646 3_645 ?
Ga1 Pt1 Pt1 54.34(3) 2_664 4_556 ?
Ga1 Pt1 Ga1 68.94(2) 2_564 3_645 ?
Ga1 Pt1 Ga1 110.867(17) 3_646 2_664 ?
Ga1 Pt1 Ga1 107.97(7) 4_466 3_645 ?
Ga1 Pt1 Ga1 139.194(13) . 2_564 ?
Ga1 Pt1 Ga1 68.94(2) 4_456 2_564 ?
Ga1 Pt1 Ga1 70.30(3) 4_466 2_564 ?
Ga1 Pt1 Ga1 70.30(3) 2_664 3_645 ?
Ga1 Pt1 Ga1 107.97(7) 2_664 4_456 ?
Ga1 Pt1 Ga1 137.02(6) 4_466 4_456 ?
Ga1 Pt1 Ga1 107.97(7) 3_646 2_564 ?
Ga1 Pt1 Ga1 139.194(13) . 3_645 ?
Ga1 Pt1 Ga1 71.964(18) . 4_466 ?
Ga1 Pt1 Ga1 137.02(6) 3_646 3_645 ?
Ga1 Pt1 Ga1 137.02(6) 2_664 2_564 ?
Ga1 Pt1 Ga1 68.94(2) 4_456 3_645 ?
Ga1 Pt1 Ga1 110.867(17) 4_466 3_646 ?
Ga1 Pt1 Ga1 139.194(13) . 4_456 ?
Ga1 Pt1 Ga1 71.964(19) . 2_664 ?
Ga1 Pt1 Ga1 71.964(18) . 3_646 ?
Ga1 Pt1 Ga1 110.867(17) 4_466 2_664 ?
Ga1 Pt1 Ga1 70.30(3) 3_646 4_456 ?
Pt1 Ga1 Pt1 137.69(3) . 4_566 ?
Pt1 Ga1 Pt1 137.02(6) 4_566 4_556 ?
Pt1 Ga1 Pt1 69.844(18) 3_656 2_565 ?
Pt1 Ga1 Pt1 137.69(3) . 3_656 ?
Pt1 Ga1 Pt1 108.94(5) 2_565 4_556 ?
Pt1 Ga1 Pt1 71.32(5) 4_566 3_656 ?
Pt1 Ga1 Pt1 108.94(5) 3_655 2_565 ?
Pt1 Ga1 Pt1 137.69(3) . 2_665 ?
Pt1 Ga1 Pt1 69.844(18) 2_665 4_556 ?
Pt1 Ga1 Pt1 71.32(5) 4_566 2_665 ?
Pt1 Ga1 Pt1 111.82(4) 4_566 2_565 ?
Pt1 Ga1 Pt1 71.32(5) 3_656 2_665 ?
Pt1 Ga1 Pt1 137.02(6) 2_665 2_565 ?
Pt1 Ga1 Pt1 70.01(5) . 3_655 ?
Pt1 Ga1 Pt1 70.01(5) . 4_556 ?
Pt1 Ga1 Pt1 69.844(18) 4_566 3_655 ?
Pt1 Ga1 Pt1 111.82(4) 3_656 4_556 ?
Pt1 Ga1 Pt1 137.02(6) 3_656 3_655 ?
Pt1 Ga1 Pt1 108.94(5) 3_655 4_556 ?
Pt1 Ga1 Pt1 111.82(4) 2_665 3_655 ?
Pt1 Ga1 Pt1 70.01(5) . 2_565 ?

_shelx_res_file                  
;
TITL er_a.res in P2(1)3
    er.res
    created by SHELXL-2018/3 at 12:10:39 on 24-Nov-2025
REM Old TITL er in P2(1)3
REM SHELXT solution in P2(1)3: R1 0.154, Rweak 0.027, Alpha 0.016
REM <I/s> 1.759 for 3 systematic absences, Orientation as input
REM Flack x = -0.587 ( 0.151 ) from 28 Parsons' quotients
REM Formula found by SHELXT: O Zn
CELL 0.71073 4.8979 4.8979 4.8979 90 90 90
ZERR 3.99996 0.0003 0.0003 0.0003 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SYMM +Z,+X,+Y
SYMM 0.5+Z,0.5-X,-Y
SYMM 0.5-Z,-X,0.5+Y
SYMM -Z,0.5+X,0.5-Y
SYMM +Y,+Z,+X
SYMM -Y,0.5+Z,0.5-X
SYMM 0.5+Y,0.5-Z,-X
SYMM 0.5-Y,-Z,0.5+X
SFAC Ga Pt
UNIT 4 4

L.S. 4
PLAN  20
TEMP -173.15
list 4
fmap 2
acta
SHEL 999 0.83
OMIT 1 0 2
REM <olex2.extras>
REM <HklSrc "%.\\er.hkl">
REM </olex2.extras>

WGHT    0.018600
FVAR       0.40341
PT1   2    0.353363    0.353363    0.353363    10.33333    0.00437    0.00437 =
         0.00437    0.00019    0.00019    0.00019
GA1   1    0.656831    0.656831    0.656831    10.33333    0.00486    0.00486 =
         0.00486   -0.00071   -0.00071   -0.00071
HKLF 4




REM  er_a.res in P2(1)3
REM wR2 = 0.0409, GooF = S = 1.360, Restrained GooF = 1.360 for all data
REM R1 = 0.0200 for 73 Fo > 4sig(Fo) and 0.0200 for all 73 data
REM 7 parameters refined using 0 restraints

END

WGHT      0.0185      0.0000

REM Highest difference peak  1.277,  deepest hole -1.981,  1-sigma level  0.449
Q1    1   0.3453  0.1628  0.2516  11.00000  0.05    1.28
Q2    1   0.6566  0.7478  0.4242  11.00000  0.05    1.22
Q3    1   0.8482  0.6589  0.7516  11.00000  0.05    1.14
Q4    1   0.8387  0.7170  0.5674  11.00000  0.05    1.03
Q5    1   0.1809  0.3743  0.1762  11.00000  0.05    0.94
Q6    1   0.6783  0.8612  0.6820  11.00000  0.05    0.90
Q7    1   0.3374  0.5980  0.4499  11.00000  0.05    0.84
Q8    1   0.5452  0.4959  0.7467  11.00000  0.05    0.78
Q9    1   0.5389  0.3618  0.3352  11.00000  0.05    0.66
Q10   1   0.3325  0.5078  0.2440  11.00000  0.05    0.64
Q11   1   0.4686  0.9686  0.5314  10.33333  0.05    0.64
Q12   1   0.8247  0.4666  0.5497  11.00000  0.05    0.39
Q13   1   0.1592  0.4239  0.5279  11.00000  0.05    0.31
;
_shelx_res_checksum              51250
_olex2_submission_special_instructions 'No special instructions were received'
