# Supplementary Information (SI) for Dalton Transactions.
# 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_GP1077A4_OSC2
_database_code_depnum_ccdc_archive 'CCDC 2388413'
loop_
_audit_author_name
_audit_author_address
'Gopabandhu Panigrahi'
;University of South carolina
United States of America
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I Nd3 S6.82 Se1.18 Si2'
_chemical_formula_weight         927.50

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'
Nd Nd -0.1943 3.0179 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9313(4)
_cell_length_b                   7.8058(2)
_cell_length_c                   10.8413(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7680(10)
_cell_angle_gamma                90
_cell_volume                     1335.82(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9363
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      32.59

_exptl_crystal_description       Rod
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.612
_exptl_crystal_F_000             1641
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    18.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2614
_exptl_absorpt_correction_T_max  0.4950
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46262
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         32.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2422
_reflns_number_gt                2387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0032P)²+3.1424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00058(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2422
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0112
_refine_ls_wR_factor_ref         0.0238
_refine_ls_wR_factor_gt          0.0237
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Nd2 Nd 0.000000 0.09814(2) 0.250000 0.01318(3) Uani 1 2 d S T P . .
Nd1 Nd 0.30123(2) 0.12100(2) 0.31799(2) 0.01099(3) Uani 1 1 d . . . . .
I1 I 0.000000 0.51448(2) 0.250000 0.02310(4) Uani 1 2 d S T P A .
S1 S 0.06531(2) 0.16140(4) 0.54172(2) 0.01330(8) Uani 0.6453(18) 1 d . . P A 1
S2 S 0.14394(2) 0.24833(4) 0.14637(3) 0.01292(11) Uani 0.9034(17) 1 d . . P A 5
S3 S 0.21673(2) 0.43147(4) 0.41509(3) 0.01169(10) Uani 0.9002(17) 1 d . . P A 3
S4 S 0.35075(2) 0.39971(5) 0.16293(3) 0.01146(11) Uani 0.9624(17) 1 d . . P A 7
Si1 Si 0.15986(3) 0.03811(6) 0.02813(4) 0.00983(7) Uani 1 1 d . . . . .
Se1 Se 0.06531(2) 0.16140(4) 0.54172(2) 0.01330(8) Uani 0.3547(18) 1 d . . P A
2
Se3 Se 0.21673(2) 0.43147(4) 0.41509(3) 0.01169(10) Uani 0.0998(17) 1 d . . P A
4
Se2 Se 0.14394(2) 0.24833(4) 0.14637(3) 0.01292(11) Uani 0.0966(17) 1 d . . P A
6
Se4 Se 0.35075(2) 0.39971(5) 0.16293(3) 0.01146(11) Uani 0.0376(17) 1 d . . P A
8


_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
Nd2 S4 2.8874(4) 3_445 ?
Nd2 S4 2.8874(4) 4_545 ?
Nd2 Se2 2.9312(3) . ?
Nd2 S2 2.9312(3) . ?
Nd2 S2 2.9312(3) 2 ?
Nd2 S1 3.2309(3) 2 ?
Nd2 S1 3.2309(3) . ?
Nd2 Se1 3.2309(3) . ?
Nd2 I1 3.2499(2) . ?
Nd2 S1 3.3046(3) 6 ?
Nd2 S1 3.3046(3) 5_556 ?
Nd1 S3 2.9086(3) 4_545 ?
Nd1 Se4 2.9222(4) . ?
Nd1 S4 2.9222(4) . ?
Nd1 S1 2.9740(3) 7_556 ?
Nd1 S3 2.9745(3) 7_556 ?
Nd1 S4 3.0042(4) 4_545 ?
Nd1 S3 3.0293(4) . ?
Nd1 Se3 3.0293(4) . ?
Nd1 S2 3.0469(4) 4_545 ?
Nd1 S2 3.0771(4) . ?
Nd1 Se2 3.0771(4) . ?
Nd1 I1 3.44862(12) 3_545 ?
S1 Si1 2.1855(5) 6_556 ?
S2 Si1 2.1185(5) . ?
S3 Si1 2.1471(5) 4 ?
S4 Si1 2.1119(5) 7 ?
Si1 Se2 2.1185(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
S1 Nd2 S1 162.417(11) 2 . ?
S4 Nd2 I1 122.442(8) 3_445 . ?
S4 Nd2 I1 122.442(8) 4_545 . ?
Se2 Nd2 I1 66.424(7) . . ?
S2 Nd2 I1 66.424(7) . . ?
S2 Nd2 I1 66.425(7) 2 . ?
S1 Nd2 I1 81.208(5) 2 . ?
S1 Nd2 I1 81.208(5) . . ?
Se1 Nd2 I1 81.208(5) . . ?
S1 Nd2 S1 60.943(8) 2 6 ?
S1 Nd2 S1 132.304(8) . 6 ?
I1 Nd2 S1 127.810(5) . 6 ?
S1 Nd2 S1 132.305(8) 2 5_556 ?
S1 Nd2 S1 60.944(8) . 5_556 ?
I1 Nd2 S1 127.810(5) . 5_556 ?
S1 Nd2 S1 104.380(10) 6 5_556 ?
S1 Nd1 S3 74.766(9) 7_556 7_556 ?
S1 Nd1 S4 145.119(9) 7_556 4_545 ?
S3 Nd1 S3 135.450(7) 4_545 . ?
S3 Nd1 S3 70.511(11) 7_556 . ?
S1 Nd1 S2 107.912(9) 7_556 4_545 ?
S2 Nd1 S2 125.531(10) 4_545 . ?
S1 Nd1 I1 68.493(6) 7_556 3_545 ?
Nd2 I1 Nd1 103.952(3) . 4 ?
Nd2 I1 Nd1 103.952(3) . 3_455 ?
Nd1 I1 Nd1 152.096(6) 4 3_455 ?
Si1 S1 Nd1 89.415(14) 6_556 7_556 ?
Si1 S1 Nd2 87.640(14) 6_556 . ?
Nd1 S1 Nd2 134.530(10) 7_556 . ?
Si1 S1 Nd2 83.844(14) 6_556 5_556 ?
Nd1 S1 Nd2 105.665(8) 7_556 5_556 ?
Nd2 S1 Nd2 119.056(8) . 5_556 ?
Si1 S2 Nd2 94.932(17) . . ?
Si1 S2 Nd1 139.514(19) . 4 ?
Nd2 S2 Nd1 123.984(12) . 4 ?
Si1 S2 Nd1 87.786(16) . . ?
Nd2 S2 Nd1 104.738(11) . . ?
Nd1 S2 Nd1 92.042(9) 4 . ?
Si1 S3 Nd1 91.755(16) 4 4 ?
Si1 S3 Nd1 88.808(15) 4 7_556 ?
Nd1 S3 Nd1 154.704(13) 4 7_556 ?
Si1 S3 Nd1 88.686(16) 4 . ?
Nd1 S3 Nd1 95.807(10) 4 . ?
Nd1 S3 Nd1 109.489(11) 7_556 . ?
Si1 S4 Nd2 98.662(17) 7 3 ?
Si1 S4 Nd1 138.01(2) 7 . ?
Nd2 S4 Nd1 119.060(12) 3 . ?
Si1 S4 Nd1 88.677(17) 7 4 ?
Nd2 S4 Nd1 107.746(12) 3 4 ?
Nd1 S4 Nd1 96.067(11) . 4 ?
Si1 Se1 Nd1 89.415(14) 6_556 7_556 ?
Si1 Se1 Nd2 87.640(14) 6_556 . ?
Nd1 Se1 Nd2 134.530(10) 7_556 . ?
Si1 Se1 Nd2 83.844(14) 6_556 5_556 ?
Nd1 Se1 Nd2 105.665(8) 7_556 5_556 ?
Nd2 Se1 Nd2 119.056(8) . 5_556 ?
Si1 Se3 Nd1 91.755(16) 4 4 ?
Si1 Se3 Nd1 88.808(15) 4 7_556 ?
Nd1 Se3 Nd1 154.704(13) 4 7_556 ?
Si1 Se3 Nd1 88.686(16) 4 . ?
Nd1 Se3 Nd1 95.807(10) 4 . ?
Nd1 Se3 Nd1 109.489(11) 7_556 . ?
Si1 Se2 Nd2 94.932(17) . . ?
Si1 Se2 Nd1 139.514(19) . 4 ?
Nd2 Se2 Nd1 123.984(12) . 4 ?
Si1 Se2 Nd1 87.786(16) . . ?
Nd2 Se2 Nd1 104.738(11) . . ?
Nd1 Se2 Nd1 92.042(9) 4 . ?
Si1 Se4 Nd2 98.662(17) 7 3 ?
Si1 Se4 Nd1 138.01(2) 7 . ?
Nd2 Se4 Nd1 119.060(12) 3 . ?
Si1 Se4 Nd1 88.677(17) 7 4 ?
Nd2 Se4 Nd1 107.746(12) 3 4 ?
Nd1 Se4 Nd1 96.067(11) . 4 ?


_refine_diff_density_max         1.488
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_GP1077A2_OSW2
_database_code_depnum_ccdc_archive 'CCDC 2388415'
loop_
_audit_author_name
_audit_author_address
'Gopabandhu Panigrahi'
;University of South carolina
United States of America
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 I S6.61 Se1.39 Si2'
_chemical_formula_weight         925.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.0737(3)
_cell_length_b                   7.89400(10)
_cell_length_c                   10.9299(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5980(10)
_cell_angle_gamma                90
_cell_volume                     1374.67(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9321
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      32.53

_exptl_crystal_description       Rod
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.470
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    16.827
_shelx_estimated_absorpt_T_min   0.377
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3601
_exptl_absorpt_correction_T_max  0.4950
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38987
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2099
_reflns_number_gt                2010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0063P)²+3.7284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000111(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2099
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0106
_refine_ls_R_factor_gt           0.0095
_refine_ls_wR_factor_ref         0.0221
_refine_ls_wR_factor_gt          0.0216
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.30182(2) 0.12028(2) 0.31787(2) 0.01212(3) Uani 1 1 d . . . . .
Ce2 Ce 0.000000 0.09532(2) 0.250000 0.01413(4) Uani 1 2 d S T P . .
I1 I 0.000000 0.51382(2) 0.250000 0.02621(5) Uani 1 2 d S T P A .
S1 S 0.06558(2) 0.15962(4) 0.54266(3) 0.01447(9) Uani 0.6012(18) 1 d . . P A 8
S3 S 0.21723(2) 0.43140(5) 0.41537(3) 0.01295(11) Uani 0.8785(17) 1 d . . P B
10
S2 S 0.14422(2) 0.24640(5) 0.14602(3) 0.01402(11) Uani 0.8734(17) 1 d . . P A
12
S4 S 0.35016(2) 0.39933(5) 0.16053(4) 0.01263(12) Uani 0.9526(17) 1 d . . P B
14
Si1 Si 0.16017(3) 0.03766(6) 0.02881(4) 0.01151(9) Uani 1 1 d . . . . .
Se1 Se 0.06558(2) 0.15962(4) 0.54266(3) 0.01447(9) Uani 0.3988(18) 1 d . . P A
9
Se3 Se 0.21723(2) 0.43140(5) 0.41537(3) 0.01295(11) Uani 0.1215(17) 1 d . . P B
11
Se2 Se 0.14422(2) 0.24640(5) 0.14602(3) 0.01402(11) Uani 0.1266(17) 1 d . . P A
13
Se4 Se 0.35016(2) 0.39933(5) 0.16053(4) 0.01263(12) Uani 0.0474(17) 1 d . . P B
15


_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
Ce1 S3 2.9342(4) 4_545 ?
Ce1 Se4 2.9608(4) . ?
Ce1 S4 2.9608(4) . ?
Ce1 S3 2.9996(4) 7_556 ?
Ce1 S1 3.0043(3) 7_556 ?
Ce1 S4 3.0361(4) 4_545 ?
Ce1 S3 3.0659(4) . ?
Ce1 Se3 3.0659(4) . ?
Ce1 S2 3.0868(4) 4_545 ?
Ce1 S2 3.1110(4) . ?
Ce1 Se2 3.1110(4) . ?
Ce1 I1 3.46822(12) 3_545 ?
Ce2 S4 2.9203(4) 3_445 ?
Ce2 S4 2.9203(4) 4_545 ?
Ce2 S2 2.9638(4) 2 ?
Ce2 S2 2.9638(4) . ?
Ce2 Se2 2.9638(4) . ?
Ce2 S1 3.2725(3) 2 ?
Ce2 S1 3.2725(3) . ?
Ce2 Se1 3.2725(3) . ?
Ce2 I1 3.3036(2) . ?
Ce2 S1 3.3058(3) 6 ?
Ce2 S1 3.3058(3) 5_556 ?
S1 Si1 2.1956(6) 6_556 ?
S3 Si1 2.1543(6) 4 ?
S2 Si1 2.1235(6) . ?
S4 Si1 2.1135(6) 7 ?
Si1 Se2 2.1235(6) . ?

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
S3 Ce1 S3 135.148(7) 4_545 . ?
S3 Ce1 S3 70.373(11) 7_556 . ?
S2 Ce1 S2 125.155(10) 4_545 . ?
S2 Ce2 S2 132.546(15) 2 . ?
S1 Ce2 S1 162.156(11) 2 . ?
S4 Ce2 I1 121.993(8) 3_445 . ?
S4 Ce2 I1 121.993(8) 4_545 . ?
S2 Ce2 I1 66.273(8) 2 . ?
S2 Ce2 I1 66.273(8) . . ?
Se2 Ce2 I1 66.273(8) . . ?
S1 Ce2 I1 81.078(6) 2 . ?
S1 Ce2 I1 81.078(6) . . ?
Se1 Ce2 I1 81.078(6) . . ?
I1 Ce2 S1 127.501(5) . 6 ?
I1 Ce2 S1 127.501(5) . 5_556 ?
Ce2 I1 Ce1 104.023(3) . 4 ?
Ce2 I1 Ce1 104.023(3) . 3_455 ?
Ce1 I1 Ce1 151.955(7) 4 3_455 ?
Si1 S1 Ce1 89.652(15) 6_556 7_556 ?
Si1 S1 Ce2 87.655(15) 6_556 . ?
Ce1 S1 Ce2 134.498(10) 7_556 . ?
Si1 S1 Ce2 84.375(15) 6_556 5_556 ?
Ce1 S1 Ce2 105.865(9) 7_556 5_556 ?
Ce2 S1 Ce2 119.009(8) . 5_556 ?
Si1 S3 Ce1 91.987(17) 4 4 ?
Si1 S3 Ce1 89.128(17) 4 7_556 ?
Ce1 S3 Ce1 154.330(14) 4 7_556 ?
Si1 S3 Ce1 88.811(17) 4 . ?
Ce1 S3 Ce1 96.038(10) 4 . ?
Ce1 S3 Ce1 109.627(11) 7_556 . ?
Si1 S2 Ce2 94.708(18) . . ?
Si1 S2 Ce1 139.89(2) . 4 ?
Ce2 S2 Ce1 123.813(12) . 4 ?
Si1 S2 Ce1 87.838(18) . . ?
Ce2 S2 Ce1 104.801(11) . . ?
Ce1 S2 Ce1 92.073(10) 4 . ?
Si1 S4 Ce2 99.075(19) 7 3 ?
Si1 S4 Ce1 138.69(2) 7 . ?
Ce2 S4 Ce1 117.894(13) 3 . ?
Si1 S4 Ce1 88.915(18) 7 4 ?
Ce2 S4 Ce1 107.820(13) 3 4 ?
Ce1 S4 Ce1 96.119(11) . 4 ?
Si1 Se1 Ce1 89.652(15) 6_556 7_556 ?
Si1 Se1 Ce2 87.655(15) 6_556 . ?
Ce1 Se1 Ce2 134.498(10) 7_556 . ?
Si1 Se1 Ce2 84.375(15) 6_556 5_556 ?
Ce1 Se1 Ce2 105.865(9) 7_556 5_556 ?
Ce2 Se1 Ce2 119.009(8) . 5_556 ?
Si1 Se3 Ce1 91.987(17) 4 4 ?
Si1 Se3 Ce1 89.128(17) 4 7_556 ?
Ce1 Se3 Ce1 154.330(14) 4 7_556 ?
Si1 Se3 Ce1 88.811(17) 4 . ?
Ce1 Se3 Ce1 96.038(10) 4 . ?
Ce1 Se3 Ce1 109.627(11) 7_556 . ?
Si1 Se2 Ce2 94.708(18) . . ?
Si1 Se2 Ce1 139.89(2) . 4 ?
Ce2 Se2 Ce1 123.813(12) . 4 ?
Si1 Se2 Ce1 87.838(18) . . ?
Ce2 Se2 Ce1 104.801(11) . . ?
Ce1 Se2 Ce1 92.073(10) 4 . ?
Si1 Se4 Ce2 99.075(19) 7 3 ?
Si1 Se4 Ce1 138.69(2) 7 . ?
Ce2 Se4 Ce1 117.894(13) 3 . ?
Si1 Se4 Ce1 88.915(18) 7 4 ?
Ce2 Se4 Ce1 107.820(13) 3 4 ?
Ce1 Se4 Ce1 96.119(11) . 4 ?


_refine_diff_density_max         1.088
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_GP1077A3_OSC1
_database_code_depnum_ccdc_archive 'CCDC 2388414'
loop_
_audit_author_name
_audit_author_address
'Gopabandhu Panigrahi'
;University of South carolina
United States of America
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I Pr3 S6.78 Se1.22 Si2'
_chemical_formula_weight         919.63

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'
Pr Pr -0.2180 2.8214 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9823(4)
_cell_length_b                   7.84960(10)
_cell_length_c                   10.8814(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.6980(10)
_cell_angle_gamma                90
_cell_volume                     1352.82(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      32.60

_exptl_crystal_description       rod
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.515
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    17.384
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3422
_exptl_absorpt_correction_T_max  0.4950
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35512
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2055
_reflns_number_gt                2030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.0797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2055
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0083
_refine_ls_R_factor_gt           0.0081
_refine_ls_wR_factor_ref         0.0191
_refine_ls_wR_factor_gt          0.0191
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_restrained_S_all      1.264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Pr1 Pr 0.30176(2) 0.12067(2) 0.31796(2) 0.01162(3) Uani 1 1 d . . . . .
Pr2 Pr 0.000000 0.09729(2) 0.250000 0.01363(3) Uani 1 2 d S T P . .
I1 I 0.000000 0.51425(2) 0.250000 0.02398(4) Uani 1 2 d S T P A .
S2 S 0.14413(2) 0.24725(4) 0.14619(3) 0.01359(10) Uani 0.8938(15) 1 d . . P A
10
S3 S 0.21678(2) 0.43113(4) 0.41511(3) 0.01250(10) Uani 0.8926(15) 1 d . . P A
12
S4 S 0.35047(2) 0.39981(4) 0.16192(3) 0.01238(11) Uani 0.9557(15) 1 d . . P A
14
Si1 Si 0.16002(2) 0.03757(5) 0.02851(4) 0.01051(7) Uani 1 1 d . . . . .
S1 S 0.06540(2) 0.16046(3) 0.54230(2) 0.01401(8) Uani 0.6471(15) 1 d . . P A 8
Se1 Se 0.06540(2) 0.16046(3) 0.54230(2) 0.01401(8) Uani 0.3529(15) 1 d . . P A
9
Se2 Se 0.14413(2) 0.24725(4) 0.14619(3) 0.01359(10) Uani 0.1062(15) 1 d . . P A
11
Se3 Se 0.21678(2) 0.43113(4) 0.41511(3) 0.01250(10) Uani 0.1074(15) 1 d . . P A
13
Se4 Se 0.35047(2) 0.39981(4) 0.16192(3) 0.01238(11) Uani 0.0443(15) 1 d . . P A
15


_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
Pr1 S3 2.9209(3) 4_545 ?
Pr1 Se4 2.9401(3) . ?
Pr1 S4 2.9401(3) . ?
Pr1 S1 2.9844(3) 7_556 ?
Pr1 S3 2.9867(3) 7_556 ?
Pr1 S4 3.0192(4) 4_545 ?
Pr1 S3 3.0472(3) . ?
Pr1 Se3 3.0472(3) . ?
Pr1 S2 3.0662(3) 4_545 ?
Pr1 Se2 3.0929(3) . ?
Pr1 S2 3.0929(3) . ?
Pr1 I1 3.45120(12) 3_545 ?
Pr2 S4 2.9016(3) 3_445 ?
Pr2 S4 2.9016(3) 4_545 ?
Pr2 S2 2.9437(3) 2 ?
Pr2 S2 2.9437(3) . ?
Pr2 Se2 2.9437(3) . ?
Pr2 S1 3.2502(3) 2 ?
Pr2 S1 3.2502(2) . ?
Pr2 Se1 3.2502(2) . ?
Pr2 I1 3.2730(2) . ?
Pr2 S1 3.3056(3) 6 ?
Pr2 S1 3.3056(3) 5_556 ?
S2 Si1 2.1214(5) . ?
S3 Si1 2.1513(5) 4 ?
S4 Si1 2.1143(5) 7 ?
Si1 Se2 2.1214(5) . ?
Si1 S1 2.1878(5) 6 ?

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
S3 Pr1 S3 135.272(6) 4_545 . ?
S3 Pr1 S3 70.404(10) 7_556 . ?
S2 Pr1 S2 125.241(9) 4_545 . ?
S2 Pr2 S2 132.858(13) 2 . ?
S1 Pr2 S1 162.449(10) 2 . ?
S4 Pr2 I1 122.293(7) 3_445 . ?
S4 Pr2 I1 122.292(7) 4_545 . ?
S2 Pr2 I1 66.429(7) 2 . ?
S2 Pr2 I1 66.429(7) . . ?
Se2 Pr2 I1 66.429(7) . . ?
S1 Pr2 I1 81.225(5) 2 . ?
S1 Pr2 I1 81.225(5) . . ?
Se1 Pr2 I1 81.225(5) . . ?
S4 Pr2 S1 76.646(8) 3_445 6 ?
S4 Pr2 S1 64.976(8) 4_545 6 ?
S2 Pr2 S1 147.405(8) 2 6 ?
S2 Pr2 S1 69.330(8) . 6 ?
Se2 Pr2 S1 69.330(8) . 6 ?
S1 Pr2 S1 60.921(7) 2 6 ?
S1 Pr2 S1 132.280(7) . 6 ?
Se1 Pr2 S1 132.280(7) . 6 ?
I1 Pr2 S1 127.738(5) . 6 ?
I1 Pr2 S1 127.738(5) . 5_556 ?
Pr2 I1 Pr1 104.007(3) . 4 ?
Pr2 I1 Pr1 104.007(3) . 3_455 ?
Pr1 I1 Pr1 151.987(6) 4 3_455 ?
Si1 S2 Pr2 94.845(16) . . ?
Si1 S2 Pr1 139.815(17) . 4 ?
Pr2 S2 Pr1 123.734(11) . 4 ?
Si1 S2 Pr1 87.817(15) . . ?
Pr2 S2 Pr1 104.807(10) . . ?
Pr1 S2 Pr1 92.133(9) 4 . ?
Si1 S3 Pr1 91.852(15) 4 4 ?
Si1 S3 Pr1 88.954(14) 4 7_556 ?
Pr1 S3 Pr1 154.421(12) 4 7_556 ?
Si1 S3 Pr1 88.629(15) 4 . ?
Pr1 S3 Pr1 95.983(9) 4 . ?
Pr1 S3 Pr1 109.595(10) 7_556 . ?
Si1 S4 Pr2 98.810(16) 7 3 ?
Si1 S4 Pr1 138.324(19) 7 . ?
Pr2 S4 Pr1 118.519(12) 3 . ?
Si1 S4 Pr1 88.779(16) 7 4 ?
Pr2 S4 Pr1 107.777(11) 3 4 ?
Pr1 S4 Pr1 96.188(10) . 4 ?
S4 Si1 S1 105.52(2) 7 6 ?
S2 Si1 S1 111.73(2) . 6 ?
Se2 Si1 S1 111.73(2) . 6 ?
S3 Si1 S1 108.61(2) 4_545 6 ?
Si1 S1 Pr1 89.592(13) 6_556 7_556 ?
Si1 S1 Pr2 87.658(13) 6_556 . ?
Pr1 S1 Pr2 134.426(9) 7_556 . ?
Si1 S1 Pr2 84.076(13) 6_556 5_556 ?
Pr1 S1 Pr2 105.815(8) 7_556 5_556 ?
Pr2 S1 Pr2 119.078(8) . 5_556 ?
Si1 Se1 Pr1 89.592(13) 6_556 7_556 ?
Si1 Se1 Pr2 87.658(13) 6_556 . ?
Pr1 Se1 Pr2 134.426(9) 7_556 . ?
Si1 Se1 Pr2 84.076(13) 6_556 5_556 ?
Pr1 Se1 Pr2 105.815(8) 7_556 5_556 ?
Pr2 Se1 Pr2 119.078(8) . 5_556 ?
Si1 Se2 Pr2 94.845(16) . . ?
Si1 Se2 Pr1 139.815(17) . 4 ?
Pr2 Se2 Pr1 123.734(11) . 4 ?
Si1 Se2 Pr1 87.817(15) . . ?
Pr2 Se2 Pr1 104.807(10) . . ?
Pr1 Se2 Pr1 92.133(9) 4 . ?
Si1 Se3 Pr1 91.852(15) 4 4 ?
Si1 Se3 Pr1 88.954(14) 4 7_556 ?
Pr1 Se3 Pr1 154.421(12) 4 7_556 ?
Si1 Se3 Pr1 88.629(15) 4 . ?
Pr1 Se3 Pr1 95.983(9) 4 . ?
Pr1 Se3 Pr1 109.595(10) 7_556 . ?
Si1 Se4 Pr2 98.810(16) 7 3 ?
Si1 Se4 Pr1 138.324(19) 7 . ?
Pr2 Se4 Pr1 118.519(12) 3 . ?
Si1 Se4 Pr1 88.779(16) 7 4 ?
Pr2 Se4 Pr1 107.777(11) 3 4 ?
Pr1 Se4 Pr1 96.188(10) . 4 ?


_refine_diff_density_max         0.615
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_GP1077A_OSC2_0m
_database_code_depnum_ccdc_archive 'CCDC 2388416'
loop_
_audit_author_name
_audit_author_address
'Gopabandhu Panigrahi'
;University of South carolina
United States of America
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I La3 S6.79 Se1.21 Si2'
_chemical_formula_weight         913.16

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'
La La -0.2871 2.4523 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1720(3)
_cell_length_b                   7.95170(10)
_cell_length_c                   10.9848(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7020(10)
_cell_angle_gamma                90
_cell_volume                     1399.85(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9066
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      32.58

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.333
_exptl_crystal_F_000             1607
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    15.489
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3901
_exptl_absorpt_correction_T_max  0.4950
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39665
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         30.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2135
_reflns_number_gt                2061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2135
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0102
_refine_ls_wR_factor_ref         0.0418
_refine_ls_wR_factor_gt          0.0413
_refine_ls_goodness_of_fit_ref   1.465
_refine_ls_restrained_S_all      1.465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
La1 La 0.30268(2) 0.11939(2) 0.31844(2) 0.01086(5) Uani 1 1 d . . . . .
La2 La 0.000000 0.09470(2) 0.250000 0.01269(5) Uani 1 2 d S T P . .
I1 I 0.000000 0.51393(3) 0.250000 0.02485(7) Uani 1 2 d S T P A .
S1 S 0.06602(2) 0.15741(5) 0.54243(3) 0.01370(12) Uani 0.649(2) 1 d . . P A 1
S2 S 0.14478(3) 0.24478(6) 0.14602(4) 0.01296(16) Uani 0.892(2) 1 d . . P A 3
S3 S 0.21811(3) 0.43077(6) 0.41523(4) 0.01216(15) Uani 0.897(2) 1 d . . P A 5
S4 S 0.34993(3) 0.39900(6) 0.15931(5) 0.01202(16) Uani 0.956(2) 1 d . . P A 7
Si1 Si 0.16020(4) 0.03745(8) 0.02912(5) 0.00998(11) Uani 1 1 d . . . . .
Se1 Se 0.06602(2) 0.15741(5) 0.54243(3) 0.01370(12) Uani 0.351(2) 1 d . . P A 2
Se2 Se 0.14478(3) 0.24478(6) 0.14602(4) 0.01296(16) Uani 0.108(2) 1 d . . P A 4
Se3 Se 0.21811(3) 0.43077(6) 0.41523(4) 0.01216(15) Uani 0.103(2) 1 d . . P A 6
Se4 Se 0.34993(3) 0.39900(6) 0.15931(5) 0.01202(16) Uani 0.044(2) 1 d . . P A 8


_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
La1 S3 2.9530(5) 4_545 ?
La1 Se4 2.9900(5) . ?
La1 S4 2.9900(5) . ?
La1 S3 3.0158(5) 7_556 ?
La1 S1 3.0206(4) 7_556 ?
La1 S4 3.0633(5) 4_545 ?
La1 S3 3.0857(5) . ?
La1 Se3 3.0857(5) . ?
La1 S2 3.1078(5) 4_545 ?
La1 S2 3.1314(5) . ?
La1 Se2 3.1314(5) . ?
La1 I1 3.47766(15) 3_545 ?
La2 S4 2.9421(5) 3_445 ?
La2 S4 2.9421(5) 4_545 ?
La2 Se2 2.9879(5) . ?
La2 S2 2.9879(5) . ?
La2 S2 2.9880(5) 2 ?
La2 S1 3.2845(4) . ?
La2 Se1 3.2845(4) . ?
La2 S1 3.2846(4) 2 ?
La2 S1 3.3182(4) 6 ?
La2 S1 3.3182(4) 5_556 ?
La2 I1 3.3336(3) . ?
S1 Si1 2.1912(7) 6_556 ?
S2 Si1 2.1248(7) . ?
S3 Si1 2.1550(8) 4 ?
S4 Si1 2.1156(8) 7 ?
Si1 Se2 2.1248(7) . ?

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 La1 S4 144.587(12) 7_556 4_545 ?
S3 La1 S3 134.669(9) 4_545 . ?
S3 La1 S3 70.103(15) 7_556 . ?
S1 La1 S2 109.743(13) 7_556 4_545 ?
S2 La1 S2 124.625(13) 4_545 . ?
S1 La1 I1 69.385(8) 7_556 3_545 ?
S1 La2 S1 162.536(15) . 2 ?
S1 La2 S1 132.174(10) . 6 ?
S1 La2 S1 60.794(11) 2 6 ?
S1 La2 S1 60.794(11) . 5_556 ?
S1 La2 S1 132.174(10) 2 5_556 ?
S1 La2 S1 105.663(14) 6 5_556 ?
S4 La2 I1 121.933(11) 3_445 . ?
S4 La2 I1 121.933(11) 4_545 . ?
Se2 La2 I1 66.459(10) . . ?
S2 La2 I1 66.459(10) . . ?
S2 La2 I1 66.459(10) 2 . ?
S1 La2 I1 81.268(8) . . ?
Se1 La2 I1 81.268(8) . . ?
S1 La2 I1 81.268(8) 2 . ?
S1 La2 I1 127.169(7) 6 . ?
S1 La2 I1 127.168(7) 5_556 . ?
La2 I1 La1 103.953(4) . 4 ?
La2 I1 La1 103.953(4) . 3_455 ?
La1 I1 La1 152.093(9) 4 3_455 ?
Si1 S1 La1 90.085(19) 6_556 7_556 ?
Si1 S1 La2 88.003(19) 6_556 . ?
La1 S1 La2 134.295(13) 7_556 . ?
Si1 S1 La2 84.790(19) 6_556 5_556 ?
La1 S1 La2 106.046(11) 7_556 5_556 ?
La2 S1 La2 119.207(11) . 5_556 ?
Si1 S2 La2 94.74(2) . . ?
Si1 S2 La1 140.12(3) . 4 ?
La2 S2 La1 123.356(16) . 4 ?
Si1 S2 La1 88.07(2) . . ?
La2 S2 La1 105.005(15) . . ?
La1 S2 La1 92.415(13) 4 . ?
Si1 S3 La1 92.29(2) 4 4 ?
Si1 S3 La1 89.61(2) 4 7_556 ?
La1 S3 La1 153.626(19) 4 7_556 ?
Si1 S3 La1 89.05(2) 4 . ?
La1 S3 La1 96.439(13) 4 . ?
La1 S3 La1 109.897(15) 7_556 . ?
Si1 S4 La2 99.04(2) 7 3 ?
Si1 S4 La1 139.22(3) 7 . ?
La2 S4 La1 117.334(17) 3 . ?
Si1 S4 La1 89.07(2) 7 4 ?
La2 S4 La1 107.894(17) 3 4 ?
La1 S4 La1 96.144(14) . 4 ?
Si1 Se1 La1 90.085(19) 6_556 7_556 ?
Si1 Se1 La2 88.003(19) 6_556 . ?
La1 Se1 La2 134.295(13) 7_556 . ?
Si1 Se1 La2 84.790(19) 6_556 5_556 ?
La1 Se1 La2 106.046(11) 7_556 5_556 ?
La2 Se1 La2 119.207(11) . 5_556 ?
Si1 Se2 La2 94.74(2) . . ?
Si1 Se2 La1 140.12(3) . 4 ?
La2 Se2 La1 123.356(16) . 4 ?
Si1 Se2 La1 88.07(2) . . ?
La2 Se2 La1 105.005(15) . . ?
La1 Se2 La1 92.415(13) 4 . ?
Si1 Se3 La1 92.29(2) 4 4 ?
Si1 Se3 La1 89.61(2) 4 7_556 ?
La1 Se3 La1 153.626(19) 4 7_556 ?
Si1 Se3 La1 89.05(2) 4 . ?
La1 Se3 La1 96.439(13) 4 . ?
La1 Se3 La1 109.897(15) 7_556 . ?
Si1 Se4 La2 99.04(2) 7 3 ?
Si1 Se4 La1 139.22(3) 7 . ?
La2 Se4 La1 117.334(17) 3 . ?
Si1 Se4 La1 89.07(2) 7 4 ?
La2 Se4 La1 107.894(17) 3 4 ?
La1 Se4 La1 96.144(14) . 4 ?


_refine_diff_density_max         0.986
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.496



