# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_P4S3I2
_database_code_depnum_ccdc_archive 'CCDC 2216006'
loop_
_audit_author_name
_audit_author_address
'Xin Zhao'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I2 P4 S3'
_chemical_formula_sum            'I2 P4 S3'
_chemical_formula_weight         473.86
_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
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   7.3415(2)
_cell_length_b                   7.3415(2)
_cell_length_c                   39.1942(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2112.47(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6260
_cell_measurement_theta_min      2.0800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    2.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8811
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.739
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device_type  'multiwire proportional'
_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         0.747
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                3512
_reflns_number_total             4583
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 1283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4583
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0851
_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
I1 I -0.04907(12) -0.37765(12) 0.57577(2) 0.0501(2) Uani 1 1 d . . . . .
I2 I 0.51918(13) 1.15502(13) 0.42457(2) 0.0505(2) Uani 1 1 d . . . . .
I3 I 0.66833(13) 0.30007(13) 0.52468(2) 0.0511(2) Uani 1 1 d . . . . .
I4 I 1.20462(15) 0.44848(15) 0.47874(2) 0.0595(3) Uani 1 1 d . . . . .
S1 S 0.6330(5) 0.6853(5) 0.40976(8) 0.0452(8) Uani 1 1 d . . . . .
S2 S 0.4199(5) -0.2732(5) 0.59115(9) 0.0455(8) Uani 1 1 d . . . . .
S3 S 0.8466(5) 0.8469(5) 0.47704(8) 0.0473(8) Uani 1 1 d . . . . .
S4 S 0.2690(5) -0.0502(5) 0.52367(8) 0.0480(8) Uani 1 1 d . . . . .
S5 S 1.1235(5) 0.7751(6) 0.41226(10) 0.0551(9) Uani 1 1 d . . . . .
S6 S 0.3410(6) 0.2182(5) 0.59002(9) 0.0551(9) Uani 1 1 d . . . . .
P1 P 0.7368(5) 0.9449(5) 0.39682(8) 0.0391(7) Uani 1 1 d . . . . .
P2 P 0.5109(5) -0.1361(5) 0.54624(8) 0.0416(8) Uani 1 1 d . . . . .
P3 P 0.1638(5) -0.1622(5) 0.60359(8) 0.0419(8) Uani 1 1 d . . . . .
P4 P 0.5936(5) 0.1096(5) 0.57502(8) 0.0418(8) Uani 1 1 d . . . . .
P5 P 0.9557(5) 0.9806(5) 0.43465(9) 0.0454(8) Uani 1 1 d . . . . .
P6 P 0.1350(5) 0.0587(5) 0.56597(9) 0.0481(9) Uani 1 1 d . . . . .
P7 P 0.7686(5) 0.6003(5) 0.45486(9) 0.0448(8) Uani 1 1 d . . . . .
P8 P 1.0207(5) 0.5213(5) 0.42773(8) 0.0460(8) 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
I1 P3 2.477(4) . ?
I2 P1 2.473(3) . ?
I3 P4 2.480(3) . ?
I4 P8 2.471(3) . ?
S1 P1 2.114(5) . ?
S1 P7 2.123(5) . ?
S2 P2 2.135(5) . ?
S2 P3 2.106(5) . ?
S3 P5 2.089(5) . ?
S3 P7 2.088(5) . ?
S4 P2 2.082(5) . ?
S4 P6 2.087(5) . ?
S5 P5 2.136(5) . ?
S5 P8 2.100(5) . ?
S6 P4 2.102(5) . ?
S6 P6 2.132(6) . ?
P1 P5 2.202(5) . ?
P2 P4 2.212(5) . ?
P3 P6 2.202(5) . ?
P7 P8 2.211(5) . ?

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
P1 S1 P7 107.19(19) . . ?
P3 S2 P2 106.73(19) . . ?
P7 S3 P5 100.45(19) . . ?
P2 S4 P6 100.41(19) . . ?
P8 S5 P5 107.5(2) . . ?
P4 S6 P6 107.08(19) . . ?
S1 P1 I2 102.94(16) . . ?
S1 P1 P5 102.06(18) . . ?
P5 P1 I2 95.79(16) . . ?
S2 P2 P4 92.85(18) . . ?
S4 P2 S2 103.06(19) . . ?
S4 P2 P4 101.8(2) . . ?
S2 P3 I1 102.37(17) . . ?
S2 P3 P6 102.45(19) . . ?
P6 P3 I1 96.60(16) . . ?
S6 P4 I3 101.75(17) . . ?
S6 P4 P2 102.12(19) . . ?
P2 P4 I3 96.58(15) . . ?
S3 P5 S5 102.4(2) . . ?
S3 P5 P1 101.5(2) . . ?
S5 P5 P1 93.4(2) . . ?
S4 P6 S6 103.1(2) . . ?
S4 P6 P3 101.8(2) . . ?
S6 P6 P3 92.30(19) . . ?
S1 P7 P8 93.98(19) . . ?
S3 P7 S1 102.7(2) . . ?
S3 P7 P8 101.4(2) . . ?
S5 P8 I4 103.25(18) . . ?
S5 P8 P7 101.9(2) . . ?
P7 P8 I4 97.19(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
