# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_p31_rescaled
_database_code_depnum_ccdc_archive 'CCDC 2362658'
loop_
_audit_author_name
_audit_author_address
'Graeme Blake'
;University of Groningen
Netherlands
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
j.levinsky@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Fe'
_chemical_formula_sum            'Cl3 Fe'
_chemical_formula_weight         162.20
_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
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   6.0560(15)
_cell_length_b                   6.0560(15)
_cell_length_c                   17.354(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     551.2(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    7782
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      34.419
_cell_measurement_theta_min      3.522
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    6.013
_exptl_absorpt_correction_T_max  0.0230
_exptl_absorpt_correction_T_min  0.0022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1569 before and 0.1107 after correction.
The Ratio of minimum to maximum transmission is 0.0957.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.932
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10808
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.556
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  
'Bruker D8 Venture diffractometer; Photon100 area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                1013
_reflns_number_total             1293
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.308
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.397
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1293
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.1426
_refine_ls_restrained_S_all      1.155
_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)+(0.0317P)²+64.4126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2930
_refine_ls_wR_factor_ref         0.2998
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(3)
 0.4(3)
2. Uiso/Uaniso restraints and constraints
Uanis(Cl05) = Uanis(Cl03)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Fe01 Fe 0.355(3) 1.021(3) 0.5004(4) 0.025(2) Uani 1 1 d . . . . .
Cl01 Cl 0.331(3) 0.330(3) 0.5793(7) 0.025(3) Uani 1 1 d . . . . .
Cl02 Cl 0.677(3) 1.032(3) 0.5792(7) 0.028(3) Uani 1 1 d . . . . .
Cl03 Cl 0.035(3) 0.689(4) 0.5792(8) 0.0314(19) Uani 1 1 d . . . . .
Fe02 Fe 0.017(2) 0.345(3) 0.5007(5) 0.040(3) Uani 1 1 d . . . . .
Cl04 Cl 0.324(4) 0.678(5) 0.4226(8) 0.044(4) Uani 1 1 d . . . . .
Cl05 Cl 0.678(3) 1.314(3) 0.4228(8) 0.0314(19) Uani 1 1 d . . . . .
Cl06 Cl 0.044(4) 0.030(4) 0.4223(8) 0.041(4) Uani 1 1 d . . . . .


_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
Fe01 Cl01 2.38(2) 1_565 ?
Fe01 Cl02 2.354(15) . ?
Fe01 Cl03 2.403(19) . ?
Fe01 Cl04 2.40(2) . ?
Fe01 Cl05 2.305(17) . ?
Fe01 Cl06 2.34(2) 1_565 ?
Cl01 Fe02 2.382(14) . ?
Cl02 Fe02 2.40(2) 1_665 ?
Cl03 Fe02 2.45(2) . ?
Fe02 Cl04 2.37(2) . ?
Fe02 Cl05 2.383(19) 1_445 ?
Fe02 Cl06 2.41(2) . ?

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
Cl01 Fe01 Cl03 89.4(6) 1_565 . ?
Cl01 Fe01 Cl04 173.1(7) 1_565 . ?
Cl02 Fe01 Cl01 91.0(6) . 1_565 ?
Cl02 Fe01 Cl03 90.1(6) . . ?
Cl02 Fe01 Cl04 93.3(8) . . ?
Cl03 Fe01 Cl04 85.1(6) . . ?
Cl05 Fe01 Cl01 95.4(7) . 1_565 ?
Cl05 Fe01 Cl02 86.9(6) . . ?
Cl05 Fe01 Cl03 174.3(9) . . ?
Cl05 Fe01 Cl04 90.3(8) . . ?
Cl05 Fe01 Cl06 91.5(7) . 1_565 ?
Cl06 Fe01 Cl01 87.1(6) 1_565 1_565 ?
Cl06 Fe01 Cl02 177.4(7) 1_565 . ?
Cl06 Fe01 Cl03 91.6(5) 1_565 . ?
Cl06 Fe01 Cl04 88.8(6) 1_565 . ?
Fe01 Cl01 Fe02 93.6(6) 1_545 . ?
Fe01 Cl02 Fe02 93.6(6) . 1_665 ?
Fe01 Cl03 Fe02 94.1(7) . . ?
Cl01 Fe02 Cl02 91.8(6) . 1_445 ?
Cl01 Fe02 Cl03 90.9(7) . . ?
Cl01 Fe02 Cl05 174.2(9) . 1_445 ?
Cl01 Fe02 Cl06 85.5(6) . . ?
Cl02 Fe02 Cl03 90.7(6) 1_445 . ?
Cl02 Fe02 Cl06 93.9(6) 1_445 . ?
Cl04 Fe02 Cl01 93.3(5) . . ?
Cl04 Fe02 Cl02 173.3(7) . 1_445 ?
Cl04 Fe02 Cl03 84.9(8) . . ?
Cl04 Fe02 Cl05 91.2(7) . 1_445 ?
Cl04 Fe02 Cl06 90.8(7) . . ?
Cl05 Fe02 Cl02 84.0(6) 1_445 1_445 ?
Cl05 Fe02 Cl03 93.1(5) 1_445 . ?
Cl05 Fe02 Cl06 90.8(7) 1_445 . ?
Cl06 Fe02 Cl03 174.2(7) . . ?
Fe02 Cl04 Fe01 95.9(8) . . ?
Fe01 Cl05 Fe02 95.5(7) . 1_665 ?
Fe01 Cl06 Fe02 93.8(7) 1_545 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(3)
2 0.4(3)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
