# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Goldberger_Arch_Mn2Ga2S5
_database_code_depnum_ccdc_archive 'CCDC 2298458'
loop_
_audit_author_name
_audit_author_address
'Curtis Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2023-09-29 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mn2 Ga2 S5'
_chemical_formula_sum            'Mn2 Ga2 S5'
_chemical_formula_weight         409.62
_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'
Mn Mn 0.3368 0.7283 '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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
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'

_cell_length_a                   3.7096(2)
_cell_length_b                   3.7096(2)
_cell_length_c                   15.1880(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     181.00(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1457
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.459
_cell_measurement_theta_min      4.026
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    12.099
_exptl_absorpt_correction_T_max  0.0511
_exptl_absorpt_correction_T_min  0.0219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.4286.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    3.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4696
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         4.025
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Photon III MoTRIUMPH'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                242
_reflns_number_total             268
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.057
_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)+(0.0533P)²+0.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.907(3)
 0.093(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.666667 0.333333 0.83546(7) 0.0203(3) Uani 1 6 d S T P . .
Mn1 Mn 0.333333 0.666667 0.60186(10) 0.0232(4) Uani 1 6 d S T P . .
S1 S 0.666667 0.333333 0.68806(15) 0.0192(5) Uani 1 6 d S T P . .
S2 S 0.000000 1.000000 0.500000 0.0239(7) Uani 1 12 d S T P . .
S3 S 0.333333 0.666667 0.89720(14) 0.0205(5) Uani 1 6 d S T P . .


_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
Ga1 S1 2.239(2) . ?
Ga1 S3 2.3381(10) 1_545 ?
Ga1 S3 2.3381(10) . ?
Ga1 S3 2.3381(10) 1_655 ?
Mn1 S1 2.5102(14) . ?
Mn1 S1 2.5102(14) 1_565 ?
Mn1 S1 2.5102(14) 1_455 ?
Mn1 S2 2.6420(9) . ?
Mn1 S2 2.6420(9) 1_545 ?
Mn1 S2 2.6420(9) 1_655 ?

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
S1 Ga1 S3 113.65(6) . 1_655 ?
S1 Ga1 S3 113.65(6) . 1_545 ?
S1 Ga1 S3 113.65(6) . . ?
S3 Ga1 S3 104.99(6) 1_655 1_545 ?
S3 Ga1 S3 104.99(6) 1_545 . ?
S3 Ga1 S3 104.99(6) 1_655 . ?
S1 Mn1 S1 95.28(7) 1_565 1_455 ?
S1 Mn1 S1 95.28(7) 1_565 . ?
S1 Mn1 S1 95.28(7) 1_455 . ?
S1 Mn1 S2 87.68(3) 1_565 . ?
S1 Mn1 S2 175.60(7) 1_565 1_545 ?
S1 Mn1 S2 87.68(3) 1_455 1_545 ?
S1 Mn1 S2 87.68(3) . 1_545 ?
S1 Mn1 S2 87.68(3) . 1_655 ?
S1 Mn1 S2 87.68(3) 1_455 . ?
S1 Mn1 S2 175.60(7) . . ?
S1 Mn1 S2 87.68(3) 1_565 1_655 ?
S1 Mn1 S2 175.60(7) 1_455 1_655 ?
S2 Mn1 S2 89.18(4) . 1_655 ?
S2 Mn1 S2 89.18(4) . 1_545 ?
S2 Mn1 S2 89.18(4) 1_545 1_655 ?
Ga1 S1 Mn1 121.44(5) . 1_545 ?
Ga1 S1 Mn1 121.44(5) . 1_655 ?
Ga1 S1 Mn1 121.44(5) . . ?
Mn1 S1 Mn1 95.27(7) 1_545 . ?
Mn1 S1 Mn1 95.28(7) 1_545 1_655 ?
Mn1 S1 Mn1 95.27(7) 1_655 . ?
Mn1 S2 Mn1 89.18(4) . 1_565 ?
Mn1 S2 Mn1 90.82(4) 7_576 1_565 ?
Mn1 S2 Mn1 90.82(4) . 7_676 ?
Mn1 S2 Mn1 180.0 7_566 1_565 ?
Mn1 S2 Mn1 90.82(4) 7_576 1_455 ?
Mn1 S2 Mn1 90.82(4) . 7_566 ?
Mn1 S2 Mn1 89.18(4) 7_566 7_676 ?
Mn1 S2 Mn1 89.18(4) . 1_455 ?
Mn1 S2 Mn1 180.0 7_676 1_455 ?
Mn1 S2 Mn1 89.18(4) 1_565 1_455 ?
Mn1 S2 Mn1 90.82(4) 7_566 1_455 ?
Mn1 S2 Mn1 89.18(4) 7_576 7_676 ?
Mn1 S2 Mn1 89.18(4) 7_576 7_566 ?
Mn1 S2 Mn1 180.0 7_576 . ?
Mn1 S2 Mn1 90.82(4) 1_565 7_676 ?
Ga1 S3 Ga1 104.99(6) 1_455 1_565 ?
Ga1 S3 Ga1 104.99(6) 1_455 . ?
Ga1 S3 Ga1 104.99(6) 1_565 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.907(3)
2 0.093(3)

_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
