# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_kma0205
_database_code_depnum_ccdc_archive 'CCDC 2064948'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_kma0205             
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.33 Note
RESPONSE: Close to 10
;
_vrf_PLAT971_kma0205             
;
PROBLEM: Check Calcd Resid. Dens.  1.11A   From S1              1.89 eA-3
RESPONSE: Normal for inorganic structures
;
# Added during the CSD deposition process: Wednesday 24 February 2021 02:35 PM
# end Validation Reply Form


_audit_creation_date             2018-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Marcasite
_chemical_formula_moiety         'Fe S2'
_chemical_formula_sum            'Fe S2'
_chemical_formula_weight         119.97
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.4474(4)
_cell_length_b                   5.4287(4)
_cell_length_c                   3.3852(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     81.731(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    884
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      5.9
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    11.144
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            black
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    4.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             116
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 -3 0.0031
-1 5 -1 0.0272
1 -5 1 0.0272
5 -1 0 0.0289
6 1 3 0.0089
-2 1 5 0.0316
3 5 -1 0.0263
-4 -5 -2 0.0255
5 -1 3 0.0101

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.015

_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            979
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.866
_diffrn_reflns_theta_min         5.929
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  22.00   0.50    0.40    --  -10.35 -99.00-120.00   98
  2  ω    -20.00  67.00   0.50    0.40    --  -10.35  38.00 150.00  174
  3  ω    -23.00  64.00   0.50    0.40    --  -10.35  51.00  61.00  174
  4  ω    -68.00  18.00   0.50    0.40    --    9.10 -38.00 -60.00  172
  5  ω    -27.00  20.00   0.50    0.40    --  -10.35 -99.00 120.00   94
  6  ω    -20.00  69.00   0.50    0.40    --  -10.35  19.00-120.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324086000
_diffrn_orient_matrix_UB_12      0.1195180000
_diffrn_orient_matrix_UB_13      -0.1285090000
_diffrn_orient_matrix_UB_21      -0.1184482000
_diffrn_orient_matrix_UB_22      0.0643839000
_diffrn_orient_matrix_UB_23      0.0259992000
_diffrn_orient_matrix_UB_31      0.0446231000
_diffrn_orient_matrix_UB_32      0.0840167000
_diffrn_orient_matrix_UB_33      0.1631699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                105
_reflns_number_total             112

_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       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.26(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.187
_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)+(0.0350P)²+0.2064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          ?

_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
Fe1 Fe 0.000000 0.000000 0.000000 0.0033(5) Uani 1 4 d S T P . .
S1 S 0.1999(3) 0.37804(19) 0.000000 0.0035(5) Uani 1 2 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
Fe1 S1 2.2366(11) 5 ?
Fe1 S1 2.2548(8) 7_655 ?
Fe1 S1 2.2548(8) 7_656 ?
Fe1 S1 2.2366(11) . ?
Fe1 S1 2.2548(8) 3_455 ?
Fe1 S1 2.2548(8) 3_454 ?
S1 S1 2.217(2) 5_565 ?

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 Fe1 S1 180.0 5 . ?
S1 Fe1 S1 91.957(18) . 7_655 ?
S1 Fe1 S1 91.956(18) 5 3_454 ?
S1 Fe1 S1 88.043(18) . 3_454 ?
S1 Fe1 S1 82.70(4) 3_454 7_655 ?
S1 Fe1 S1 88.043(18) . 3_455 ?
S1 Fe1 S1 82.70(4) 7_656 3_455 ?
S1 Fe1 S1 97.30(4) 3_454 3_455 ?
S1 Fe1 S1 180.0 7_656 3_454 ?
S1 Fe1 S1 91.957(18) . 7_656 ?
S1 Fe1 S1 97.30(4) 7_656 7_655 ?
S1 Fe1 S1 91.957(18) 5 3_455 ?
S1 Fe1 S1 180.0 3_455 7_655 ?
S1 Fe1 S1 88.044(18) 5 7_656 ?
S1 Fe1 S1 88.043(18) 5 7_655 ?
Fe1 S1 Fe1 97.30(4) 3 3_554 ?
Fe1 S1 Fe1 120.31(3) . 3_554 ?
Fe1 S1 Fe1 120.31(3) . 3 ?
S1 S1 Fe1 107.42(5) 5_565 3_554 ?
S1 S1 Fe1 107.42(5) 5_565 3 ?
S1 S1 Fe1 103.24(7) 5_565 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_exptl_crystal_recrystallization_method 'Hydrothermal method'
####################################################################### 
# 
# 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_kema2910
_database_code_depnum_ccdc_archive 'CCDC 2064949'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_kema2910            
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.056
RESPONSE: Close to 1, redundant data set
;
_vrf_PLAT088_kema2910            
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.14 Note
RESPONSE: Cubic structure, a lot of reflections are dependants leading to poor data/ratio but close to 10
;

_audit_creation_date             2019-11-05
_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        Pyrite
_chemical_formula_moiety         '0.25(Fe4 S8)'
_chemical_formula_sum            'Fe S2'
_chemical_formula_weight         119.97
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.41027(15)
_cell_length_b                   5.41027(15)
_cell_length_c                   5.41027(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     158.364(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    371
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      74.9570
_cell_measurement_theta_min      14.2510
_shelx_estimated_absorpt_T_max   0.250
_shelx_estimated_absorpt_T_min   0.087
_exptl_absorpt_coefficient_mu    95.830
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 2 0.0085
-2 -1 -2 0.0125
2 0 -3 0.0138
-2 3 1 0.0195
1 -3 1 0.0175
2 3 1 0.0170
-3 1 1 0.0102
-1 3 -2 0.0238

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.914
_diffrn_reflns_theta_min         14.288
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00 -78.00   0.50    0.75    --  -54.56-109.00 175.00  104
  2  ω   -131.00 -35.00   0.50    0.75    --  -86.25 178.00-150.00  192
  3  ω     99.00 178.00   0.50    0.75    --  107.75  30.00 -30.00  158
  4  ω     37.00  71.00   0.50    0.75    --  107.75 -61.00 -60.00   68
  5  ω   -129.00 -75.00   0.50    0.75    --  -54.56 -87.00 -99.00  108
  6  ω   -131.00 -45.00   0.50    0.75    --  -54.56 -38.00  30.00  172
  7  ω     35.00 105.00   0.50    0.75    --  107.75 -77.00  60.00  140
  8  ω     37.00  62.00   0.50    0.75    --  107.75 -61.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2047215000
_diffrn_orient_matrix_UB_12      -0.0480733000
_diffrn_orient_matrix_UB_13      -0.1919199000
_diffrn_orient_matrix_UB_21      0.1880919000
_diffrn_orient_matrix_UB_22      0.1329225000
_diffrn_orient_matrix_UB_23      0.1674201000
_diffrn_orient_matrix_UB_31      0.0616074000
_diffrn_orient_matrix_UB_32      -0.2472162000
_diffrn_orient_matrix_UB_33      0.1272811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                57
_reflns_number_total             57

_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.320
_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)+(0.0160P)²+0.4779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0444
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     heavy
_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
Fe1 Fe 0.000000 0.000000 0.500000 0.0036(5) Uani 1 6 d S T P . .
S1 S 0.11520(12) 0.38480(12) 0.61520(12) 0.0048(5) Uani 1 3 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
Fe1 S1 2.2608(3) 13_556 ?
Fe1 S1 2.2608(3) 19_556 ?
Fe1 S1 2.2608(3) 2_455 ?
Fe1 S1 2.2608(3) . ?
Fe1 S1 2.2608(3) 7 ?
Fe1 S1 2.2608(3) 14_656 ?
S1 S1 2.159(2) 13_566 ?

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 Fe1 S1 94.359(10) 13_556 14_656 ?
S1 Fe1 S1 180.0 19_556 7 ?
S1 Fe1 S1 85.641(10) 13_556 7 ?
S1 Fe1 S1 94.359(10) 2_455 7 ?
S1 Fe1 S1 85.641(10) 2_455 19_556 ?
S1 Fe1 S1 85.641(10) 19_556 . ?
S1 Fe1 S1 94.359(10) 13_556 19_556 ?
S1 Fe1 S1 85.641(10) 13_556 2_455 ?
S1 Fe1 S1 94.359(10) 14_656 19_556 ?
S1 Fe1 S1 85.642(10) 14_656 . ?
S1 Fe1 S1 94.359(10) 7 . ?
S1 Fe1 S1 180.00(3) 14_656 2_455 ?
S1 Fe1 S1 180.0 13_556 . ?
S1 Fe1 S1 85.641(10) 14_656 7 ?
S1 Fe1 S1 94.358(10) 2_455 . ?
Fe1 S1 Fe1 115.58(2) 4_565 3_556 ?
Fe1 S1 Fe1 115.58(2) . 3_556 ?
Fe1 S1 Fe1 115.58(2) . 4_565 ?
S1 S1 Fe1 102.32(3) 13_566 3_556 ?
S1 S1 Fe1 102.32(3) 13_566 4_565 ?
S1 S1 Fe1 102.32(3) 13_566 . ?


