# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_RbTmP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521423'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2026-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'P2 Rb Se6 Tm'
_chemical_formula_sum            'P2 Rb Se6 Tm'
_chemical_formula_weight         790.10
_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
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'
Tm Tm -0.3139 5.2483 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7452(2)
_cell_length_b                   7.3970(2)
_cell_length_c                   21.8094(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1088.16(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      33.45
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    32.892
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.5745.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32666
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.334
_diffrn_reflns_theta_min         2.908
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4320
_reflns_number_total             5274
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.771
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.435
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(4)
_refine_ls_extinction_coef       0.00103(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.131
_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)+(0.0093P)²+27.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(4)
 0.20(4)
;
_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
Tm1 Tm 0.28188(7) 0.81280(6) 0.74920(3) 0.01487(10) Uani 1 1 d . . . . .
Se4 Se 0.12694(18) 0.44557(16) 0.75651(6) 0.0153(2) Uani 1 1 d . . . . .
Se6 Se -0.0880(2) 0.22953(19) 0.62870(6) 0.0173(3) Uani 1 1 d . . . . .
Se2 Se 0.5760(2) 0.62725(19) 0.67160(7) 0.0168(3) Uani 1 1 d . . . . .
Se5 Se 0.4335(2) 0.11891(18) 0.67041(7) 0.0154(3) Uani 1 1 d . . . . .
Se3 Se 0.1095(2) 0.75985(18) 0.62241(6) 0.0180(3) Uani 1 1 d . . . . .
Se1 Se 0.3844(2) 0.4556(2) 0.52102(6) 0.0228(3) Uani 1 1 d . . . . .
Rb1 Rb 0.8812(3) 0.5264(2) 0.49455(8) 0.0346(4) Uani 1 1 d . . . . .
P2 P 0.1914(5) 0.3206(4) 0.66605(14) 0.0124(5) Uani 1 1 d . . . . .
P1 P 0.3238(5) 0.5454(4) 0.61200(15) 0.0135(5) 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
Tm1 Se4 2.9149(13) . ?
Tm1 Se4 2.9299(13) 3_556 ?
Tm1 Se6 3.0299(15) 3_556 ?
Tm1 Se2 3.0517(16) 3_656 ?
Tm1 Se2 2.9470(16) . ?
Tm1 Se5 3.0208(15) 1_565 ?
Tm1 Se5 2.9693(16) 3_656 ?
Tm1 Se3 3.0251(16) . ?
Se4 P2 2.222(3) . ?
Se6 Rb1 3.664(2) 1_455 ?
Se6 P2 2.161(3) . ?
Se2 P1 2.225(4) . ?
Se5 Rb1 3.771(2) 4_456 ?
Se5 P2 2.214(3) . ?
Se3 Rb1 3.516(2) 4_466 ?
Se3 Rb1 3.624(2) 1_455 ?
Se3 P1 2.158(4) . ?
Se1 Rb1 3.582(2) 4_456 ?
Se1 Rb1 3.847(2) 4_466 ?
Se1 Rb1 3.440(3) . ?
Se1 Rb1 3.483(3) 1_455 ?
Se1 P1 2.132(3) . ?
Rb1 Rb1 4.730(2) 4_466 ?
Rb1 Rb1 4.730(3) 4_566 ?
Rb1 P1 3.936(4) 1_655 ?
Rb1 P1 3.947(4) 4_566 ?
P2 P1 2.226(4) . ?

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
Se4 Tm1 Se4 88.69(2) . 3_556 ?
Se4 Tm1 Se6 66.90(4) . 3_556 ?
Se4 Tm1 Se6 72.50(4) 3_556 3_556 ?
Se4 Tm1 Se2 139.93(5) 3_556 . ?
Se4 Tm1 Se2 80.72(4) . . ?
Se4 Tm1 Se2 93.68(4) 3_556 3_656 ?
Se4 Tm1 Se2 142.37(4) . 3_656 ?
Se4 Tm1 Se5 142.71(4) 3_556 3_656 ?
Se4 Tm1 Se5 75.49(4) . 3_656 ?
Se4 Tm1 Se5 148.32(4) . 1_565 ?
Se4 Tm1 Se5 92.47(4) 3_556 1_565 ?
Se4 Tm1 Se3 77.97(4) . . ?
Se4 Tm1 Se3 69.07(4) 3_556 . ?
Se6 Tm1 Se2 78.06(4) 3_556 3_656 ?
Se2 Tm1 Se6 134.48(4) . 3_556 ?
Se2 Tm1 Se2 117.95(3) . 3_656 ?
Se2 Tm1 Se5 71.27(3) . 3_656 ?
Se2 Tm1 Se5 78.14(4) . 1_565 ?
Se2 Tm1 Se3 70.94(4) . . ?
Se5 Tm1 Se6 142.98(4) 1_565 3_556 ?
Se5 Tm1 Se6 70.24(4) 3_656 3_556 ?
Se5 Tm1 Se2 80.26(4) 3_656 3_656 ?
Se5 Tm1 Se2 69.17(3) 1_565 3_656 ?
Se5 Tm1 Se5 118.62(3) 3_656 1_565 ?
Se5 Tm1 Se3 136.52(4) 3_656 . ?
Se5 Tm1 Se3 72.97(4) 1_565 . ?
Se3 Tm1 Se6 127.67(4) . 3_556 ?
Se3 Tm1 Se2 137.46(4) . 3_656 ?
Tm1 Se4 Tm1 130.35(5) . 3_546 ?
P2 Se4 Tm1 90.39(9) . 3_546 ?
P2 Se4 Tm1 105.61(9) . . ?
Tm1 Se6 Rb1 123.74(5) 3_546 1_455 ?
P2 Se6 Tm1 88.96(9) . 3_546 ?
P2 Se6 Rb1 99.43(10) . 1_455 ?
Tm1 Se2 Tm1 103.97(5) . 3_646 ?
P1 Se2 Tm1 111.32(10) . 3_646 ?
P1 Se2 Tm1 86.99(10) . . ?
Tm1 Se5 Tm1 104.18(4) 3_646 1_545 ?
Tm1 Se5 Rb1 107.30(5) 1_545 4_456 ?
Tm1 Se5 Rb1 139.59(6) 3_646 4_456 ?
P2 Se5 Tm1 100.18(9) . 3_646 ?
P2 Se5 Tm1 106.25(10) . 1_545 ?
P2 Se5 Rb1 94.70(10) . 4_456 ?
Tm1 Se3 Rb1 158.20(6) . 1_455 ?
Tm1 Se3 Rb1 113.87(6) . 4_466 ?
Rb1 Se3 Rb1 82.97(4) 4_466 1_455 ?
P1 Se3 Tm1 86.21(10) . . ?
P1 Se3 Rb1 84.55(10) . 4_466 ?
P1 Se3 Rb1 81.57(10) . 1_455 ?
Rb1 Se1 Rb1 169.47(7) 4_456 4_466 ?
Rb1 Se1 Rb1 80.22(5) 1_455 4_466 ?
Rb1 Se1 Rb1 80.75(5) . 4_466 ?
Rb1 Se1 Rb1 98.13(6) . 4_456 ?
Rb1 Se1 Rb1 97.35(6) 1_455 4_456 ?
Rb1 Se1 Rb1 153.98(7) . 1_455 ?
P1 Se1 Rb1 113.41(11) . 4_456 ?
P1 Se1 Rb1 85.45(10) . 1_455 ?
P1 Se1 Rb1 76.74(10) . 4_466 ?
P1 Se1 Rb1 107.18(11) . . ?
Se6 Rb1 Se5 125.85(6) 1_655 4_556 ?
Se6 Rb1 Se1 131.84(6) 1_655 4_566 ?
Se6 Rb1 Rb1 114.80(6) 1_655 4_466 ?
Se6 Rb1 Rb1 109.79(5) 1_655 4_566 ?
Se6 Rb1 P1 163.04(8) 1_655 4_566 ?
Se6 Rb1 P1 57.24(6) 1_655 1_655 ?
Se5 Rb1 Se1 101.48(5) 4_556 4_566 ?
Se5 Rb1 Rb1 108.30(6) 4_556 4_466 ?
Se5 Rb1 Rb1 100.40(6) 4_556 4_566 ?
Se5 Rb1 P1 124.05(7) 4_556 1_655 ?
Se5 Rb1 P1 71.11(6) 4_556 4_566 ?
Se3 Rb1 Se6 151.44(7) 4_566 1_655 ?
Se3 Rb1 Se6 69.33(4) 1_655 1_655 ?
Se3 Rb1 Se5 58.99(4) 4_566 4_556 ?
Se3 Rb1 Se5 146.11(6) 1_655 4_556 ?
Se3 Rb1 Se3 124.43(5) 4_566 1_655 ?
Se3 Rb1 Se1 112.46(6) 4_566 4_556 ?
Se3 Rb1 Se1 59.40(4) 4_566 4_566 ?
Se3 Rb1 Se1 65.84(4) 1_655 4_566 ?
Se3 Rb1 Rb1 86.05(6) 1_655 4_466 ?
Se3 Rb1 Rb1 95.36(6) 4_566 4_566 ?
Se3 Rb1 Rb1 47.54(4) 1_655 4_566 ?
Se3 Rb1 Rb1 49.49(4) 4_566 4_466 ?
Se3 Rb1 P1 148.34(7) 4_566 1_655 ?
Se3 Rb1 P1 32.84(5) 1_655 1_655 ?
Se3 Rb1 P1 96.45(7) 1_655 4_566 ?
Se3 Rb1 P1 32.97(5) 4_566 4_566 ?
Se1 Rb1 Se6 73.88(5) 1_655 1_655 ?
Se1 Rb1 Se6 58.59(4) 4_556 1_655 ?
Se1 Rb1 Se6 80.22(5) . 1_655 ?
Se1 Rb1 Se5 68.00(4) 4_556 4_556 ?
Se1 Rb1 Se5 102.00(5) . 4_556 ?
Se1 Rb1 Se5 91.38(5) 1_655 4_556 ?
Se1 Rb1 Se3 71.49(5) . 4_566 ?
Se1 Rb1 Se3 134.08(7) 1_655 4_566 ?
Se1 Rb1 Se3 123.01(6) 4_556 1_655 ?
Se1 Rb1 Se3 110.94(6) . 1_655 ?
Se1 Rb1 Se3 61.95(4) 1_655 1_655 ?
Se1 Rb1 Se1 82.55(5) . 4_556 ?
Se1 Rb1 Se1 99.14(6) 1_655 4_566 ?
Se1 Rb1 Se1 99.90(6) . 4_566 ?
Se1 Rb1 Se1 153.98(7) . 1_655 ?
Se1 Rb1 Se1 169.47(7) 4_556 4_566 ?
Se1 Rb1 Se1 81.96(5) 1_655 4_556 ?
Se1 Rb1 Rb1 53.38(3) . 4_466 ?
Se1 Rb1 Rb1 53.26(3) 1_655 4_566 ?
Se1 Rb1 Rb1 45.87(5) 4_566 4_566 ?
Se1 Rb1 Rb1 142.34(7) 1_655 4_466 ?
Se1 Rb1 Rb1 134.16(5) 4_556 4_566 ?
Se1 Rb1 Rb1 134.86(5) 4_556 4_466 ?
Se1 Rb1 Rb1 142.41(7) . 4_566 ?
Se1 Rb1 Rb1 46.52(5) 4_566 4_466 ?
Se1 Rb1 P1 91.00(6) 4_566 1_655 ?
Se1 Rb1 P1 129.42(7) . 1_655 ?
Se1 Rb1 P1 95.32(7) 4_556 1_655 ?
Se1 Rb1 P1 97.20(7) . 4_566 ?
Se1 Rb1 P1 32.68(5) 1_655 1_655 ?
Se1 Rb1 P1 138.03(7) 4_556 4_566 ?
Se1 Rb1 P1 31.72(5) 4_566 4_566 ?
Se1 Rb1 P1 108.28(7) 1_655 4_566 ?
Rb1 Rb1 Rb1 90.95(6) 4_466 4_566 ?
P1 Rb1 Rb1 53.24(5) 1_655 4_566 ?
P1 Rb1 Rb1 53.02(6) 4_566 4_466 ?
P1 Rb1 Rb1 62.50(7) 4_566 4_566 ?
P1 Rb1 Rb1 118.89(8) 1_655 4_466 ?
P1 Rb1 P1 115.38(8) 1_655 4_566 ?
Se4 P2 P1 103.76(15) . . ?
Se6 P2 Se4 107.09(14) . . ?
Se6 P2 Se5 116.71(15) . . ?
Se6 P2 P1 112.54(16) . . ?
Se5 P2 Se4 112.74(14) . . ?
Se5 P2 P1 103.31(15) . . ?
Se2 P1 Rb1 165.90(14) . 1_455 ?
Se2 P1 Rb1 92.91(11) . 4_466 ?
Se2 P1 P2 101.58(16) . . ?
Se3 P1 Se2 104.53(14) . . ?
Se3 P1 Rb1 62.48(9) . 4_466 ?
Se3 P1 Rb1 65.59(9) . 1_455 ?
Se3 P1 P2 102.98(16) . . ?
Se1 P1 Se2 118.81(16) . . ?
Se1 P1 Se3 117.09(16) . . ?
Se1 P1 Rb1 71.54(10) . 4_466 ?
Se1 P1 Rb1 61.88(9) . 1_455 ?
Se1 P1 P2 109.69(17) . . ?
Rb1 P1 Rb1 73.74(7) 1_455 4_466 ?
P2 P1 Rb1 161.94(15) . 4_466 ?
P2 P1 Rb1 90.77(13) . 1_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(4)
2 0.20(4)

# start Validation Reply Form
_vrf_PLAT971_RbTmP2Se6           
;
PROBLEM: Check Calcd Resid. Dens.  2.02Ang From Se2             4.64 eA-3 
 
RESPONSE: Crystals of the material were of moderate crystallinity. 
Dataset from several different crystals were collected, 
and a variety of absorption corrections were applied. 
Similar residual peaks were observed from all datasets, and
 the best dataset is reported here. The largest peak, 
calculated by SHELXL as +3.49 e-/A^3 and located 1.98 A 
from a selenium atom and 2.2 A from a phosphorus, is located
 in a chemically implausible position and does not represent 
a missed atom. It likely arises from a crystal defect of 
unknown origin.

;
# end Validation Reply Form
####################################################################### 
# 
# 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_RbNdP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521424'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nd P2 Rb Se6'
_chemical_formula_sum            'Nd P2 Rb Se6'
_chemical_formula_weight         765.41
_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
Nd Nd -0.1943 3.0179 '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'
Rb Rb -0.9393 2.9676 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.84110(10)
_cell_length_b                   7.54360(10)
_cell_length_c                   21.8006(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1125.05(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      36.24
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.543
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.6252.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61127
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.673
_diffrn_reflns_theta_min         2.857
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4942
_reflns_number_total             5545
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(10)
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         5545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0008P)²+0.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0322
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.968(10)
 0.032(10)
;
_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
Nd1 Nd 0.71580(3) 0.17995(2) 0.74882(2) 0.01401(4) Uani 1 1 d . . . . .
Se5 Se 0.56595(7) 0.87474(5) 0.66536(2) 0.01522(8) Uani 1 1 d . . . . .
Se6 Se 1.08094(6) 0.77100(6) 0.62815(2) 0.01670(8) Uani 1 1 d . . . . .
Se2 Se 0.42746(7) 0.37114(5) 0.66504(2) 0.01591(8) Uani 1 1 d . . . . .
Se3 Se 0.89977(6) 0.24607(5) 0.62147(2) 0.01733(9) Uani 1 1 d . . . . .
Se4 Se 0.85609(6) 0.56359(5) 0.75669(2) 0.01586(7) Uani 1 1 d . . . . .
Se1 Se 0.63335(7) 0.54155(6) 0.51809(2) 0.02235(9) Uani 1 1 d . . . . .
Rb1 Rb 0.13863(8) 0.47610(7) 0.49661(2) 0.03437(11) Uani 1 1 d . . . . .
P1 P 0.68517(15) 0.45384(13) 0.61004(4) 0.01296(18) Uani 1 1 d . . . . .
P2 P 0.80528(14) 0.67843(13) 0.66462(4) 0.01246(17) 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
Nd1 Se5 3.1085(5) 1_545 ?
Nd1 Se5 3.0618(5) 3_646 ?
Nd1 Se6 3.0982(5) 3_746 ?
Nd1 Se2 3.0508(5) . ?
Nd1 Se2 3.1486(5) 3_646 ?
Nd1 Se3 3.0887(5) . ?
Nd1 Se4 3.0598(4) 3_746 ?
Nd1 Se4 3.0538(4) . ?
Se5 Rb1 3.7391(7) 4_566 ?
Se5 P2 2.2077(11) . ?
Se6 Rb1 3.6508(6) 1_655 ?
Se6 P2 2.1624(11) . ?
Se2 P1 2.2215(11) . ?
Se3 Rb1 3.5534(6) 4_556 ?
Se3 Rb1 3.6183(6) 1_655 ?
Se3 P1 2.1619(11) . ?
Se4 P2 2.2137(10) . ?
Se1 Rb1 3.5230(7) 1_655 ?
Se1 Rb1 3.6529(7) 4_566 ?
Se1 Rb1 3.4521(8) . ?
Se1 Rb1 3.9182(7) 4_556 ?
Se1 P1 2.1406(10) . ?
Rb1 Rb1 4.8331(7) 4_456 ?
Rb1 Rb1 4.8331(7) 4_556 ?
Rb1 P1 3.9708(11) 1_455 ?
Rb1 P1 4.0032(11) 4_456 ?
P1 P2 2.2274(14) . ?

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
Se5 Nd1 Se5 120.366(9) 3_646 1_545 ?
Se5 Nd1 Se6 69.340(12) 3_646 3_746 ?
Se5 Nd1 Se2 78.152(13) 3_646 3_646 ?
Se5 Nd1 Se2 72.449(10) 1_545 3_646 ?
Se5 Nd1 Se3 136.739(12) 3_646 . ?
Se6 Nd1 Se5 144.980(13) 3_746 1_545 ?
Se6 Nd1 Se2 77.727(12) 3_746 3_646 ?
Se2 Nd1 Se5 74.450(10) . 3_646 ?
Se2 Nd1 Se5 77.670(13) . 1_545 ?
Se2 Nd1 Se6 134.724(13) . 3_746 ?
Se2 Nd1 Se2 120.370(9) . 3_646 ?
Se2 Nd1 Se3 69.450(12) . . ?
Se2 Nd1 Se4 77.809(12) . . ?
Se2 Nd1 Se4 136.969(13) . 3_746 ?
Se3 Nd1 Se5 74.208(12) . 1_545 ?
Se3 Nd1 Se6 124.017(13) . 3_746 ?
Se3 Nd1 Se2 141.478(13) . 3_646 ?
Se4 Nd1 Se5 73.065(11) . 3_646 ?
Se4 Nd1 Se5 139.840(13) 3_746 3_646 ?
Se4 Nd1 Se5 94.599(12) 3_746 1_545 ?
Se4 Nd1 Se5 146.976(13) . 1_545 ?
Se4 Nd1 Se6 66.436(11) . 3_746 ?
Se4 Nd1 Se6 70.611(11) 3_746 3_746 ?
Se4 Nd1 Se2 139.949(13) . 3_646 ?
Se4 Nd1 Se2 96.264(12) 3_746 3_646 ?
Se4 Nd1 Se3 76.669(11) . . ?
Se4 Nd1 Se3 67.729(11) 3_746 . ?
Se4 Nd1 Se4 88.468(8) . 3_746 ?
Nd1 Se5 Nd1 101.855(13) 3_656 1_565 ?
Nd1 Se5 Rb1 143.624(17) 3_656 4_566 ?
Nd1 Se5 Rb1 106.619(14) 1_565 4_566 ?
P2 Se5 Nd1 98.60(3) . 3_656 ?
P2 Se5 Nd1 104.86(3) . 1_565 ?
P2 Se5 Rb1 95.53(3) . 4_566 ?
Nd1 Se6 Rb1 119.762(16) 3_756 1_655 ?
P2 Se6 Nd1 90.09(3) . 3_756 ?
P2 Se6 Rb1 100.74(3) . 1_655 ?
Nd1 Se2 Nd1 101.185(13) . 3_656 ?
P1 Se2 Nd1 86.72(3) . . ?
P1 Se2 Nd1 111.17(3) . 3_656 ?
Nd1 Se3 Rb1 159.668(16) . 1_655 ?
Nd1 Se3 Rb1 111.725(16) . 4_556 ?
Rb1 Se3 Rb1 84.734(12) 4_556 1_655 ?
P1 Se3 Nd1 86.79(3) . . ?
P1 Se3 Rb1 82.66(3) . 1_655 ?
P1 Se3 Rb1 85.24(3) . 4_556 ?
Nd1 Se4 Nd1 124.782(14) . 3_756 ?
P2 Se4 Nd1 105.70(3) . . ?
P2 Se4 Nd1 90.14(3) . 3_756 ?
Rb1 Se1 Rb1 157.50(2) . 1_655 ?
Rb1 Se1 Rb1 170.220(19) 4_566 4_556 ?
Rb1 Se1 Rb1 80.818(14) 1_655 4_556 ?
Rb1 Se1 Rb1 98.063(17) . 4_566 ?
Rb1 Se1 Rb1 81.688(15) . 4_556 ?
Rb1 Se1 Rb1 96.789(17) 1_655 4_566 ?
P1 Se1 Rb1 85.34(3) . 1_655 ?
P1 Se1 Rb1 112.85(3) . 4_566 ?
P1 Se1 Rb1 104.19(3) . . ?
P1 Se1 Rb1 76.52(3) . 4_556 ?
Se5 Rb1 Se1 102.795(14) 4_466 4_456 ?
Se5 Rb1 Rb1 109.598(16) 4_466 4_556 ?
Se5 Rb1 Rb1 98.464(15) 4_466 4_456 ?
Se5 Rb1 P1 72.898(17) 4_466 4_456 ?
Se5 Rb1 P1 119.80(2) 4_466 1_455 ?
Se6 Rb1 Se5 122.959(17) 1_455 4_466 ?
Se6 Rb1 Se1 57.375(12) 1_455 4_466 ?
Se6 Rb1 Se1 132.106(16) 1_455 4_456 ?
Se6 Rb1 Rb1 118.852(17) 1_455 4_556 ?
Se6 Rb1 Rb1 109.240(15) 1_455 4_456 ?
Se6 Rb1 P1 163.43(2) 1_455 4_456 ?
Se6 Rb1 P1 56.779(17) 1_455 1_455 ?
Se3 Rb1 Se5 142.629(18) 1_455 4_466 ?
Se3 Rb1 Se5 61.620(12) 4_456 4_466 ?
Se3 Rb1 Se6 155.615(19) 4_456 1_455 ?
Se3 Rb1 Se6 69.662(13) 1_455 1_455 ?
Se3 Rb1 Se3 123.085(15) 4_456 1_455 ?
Se3 Rb1 Se1 58.355(12) 4_456 4_456 ?
Se3 Rb1 Se1 114.283(16) 4_456 4_466 ?
Se3 Rb1 Se1 122.632(16) 1_455 4_466 ?
Se3 Rb1 Se1 65.127(12) 1_455 4_456 ?
Se3 Rb1 Rb1 92.584(17) 4_456 4_456 ?
Se3 Rb1 Rb1 48.201(10) 4_456 4_556 ?
Se3 Rb1 Rb1 47.065(11) 1_455 4_456 ?
Se3 Rb1 Rb1 87.599(17) 1_455 4_556 ?
Se3 Rb1 P1 145.48(2) 4_456 1_455 ?
Se3 Rb1 P1 94.836(19) 1_455 4_456 ?
Se3 Rb1 P1 32.560(16) 4_456 4_456 ?
Se3 Rb1 P1 32.683(16) 1_455 1_455 ?
Se1 Rb1 Se5 67.426(13) 4_466 4_466 ?
Se1 Rb1 Se5 87.299(15) 1_455 4_466 ?
Se1 Rb1 Se5 102.441(16) . 4_466 ?
Se1 Rb1 Se6 72.790(13) 1_455 1_455 ?
Se1 Rb1 Se6 84.969(15) . 1_455 ?
Se1 Rb1 Se3 61.580(12) 1_455 1_455 ?
Se1 Rb1 Se3 114.162(17) . 1_455 ?
Se1 Rb1 Se3 130.969(18) 1_455 4_456 ?
Se1 Rb1 Se3 70.904(14) . 4_456 ?
Se1 Rb1 Se1 99.361(17) . 4_456 ?
Se1 Rb1 Se1 170.216(19) 4_466 4_456 ?
Se1 Rb1 Se1 83.058(15) . 4_466 ?
Se1 Rb1 Se1 98.134(17) 1_455 4_456 ?
Se1 Rb1 Se1 82.089(15) 1_455 4_466 ?
Se1 Rb1 Se1 157.50(2) . 1_455 ?
Se1 Rb1 Rb1 53.340(8) . 4_556 ?
Se1 Rb1 Rb1 135.459(15) 4_466 4_556 ?
Se1 Rb1 Rb1 142.115(19) 1_455 4_556 ?
Se1 Rb1 Rb1 142.245(19) . 4_456 ?
Se1 Rb1 Rb1 134.327(15) 4_466 4_456 ?
Se1 Rb1 Rb1 53.161(8) 1_455 4_456 ?
Se1 Rb1 Rb1 46.021(14) 4_456 4_556 ?
Se1 Rb1 Rb1 44.973(14) 4_456 4_456 ?
Se1 Rb1 P1 95.11(2) 4_466 1_455 ?
Se1 Rb1 P1 139.19(2) 4_466 4_456 ?
Se1 Rb1 P1 105.59(2) 1_455 4_456 ?
Se1 Rb1 P1 133.43(2) . 1_455 ?
Se1 Rb1 P1 31.331(15) 4_456 4_456 ?
Se1 Rb1 P1 96.70(2) . 4_456 ?
Se1 Rb1 P1 32.499(16) 1_455 1_455 ?
Se1 Rb1 P1 90.089(19) 4_456 1_455 ?
Rb1 Rb1 Rb1 90.102(17) 4_556 4_456 ?
P1 Rb1 Rb1 52.387(18) 4_456 4_556 ?
P1 Rb1 Rb1 120.26(2) 1_455 4_556 ?
P1 Rb1 Rb1 52.997(15) 1_455 4_456 ?
P1 Rb1 Rb1 60.147(19) 4_456 4_456 ?
P1 Rb1 P1 112.93(2) 1_455 4_456 ?
Se2 P1 Rb1 91.31(3) . 4_556 ?
Se2 P1 Rb1 165.47(4) . 1_655 ?
Se2 P1 P2 102.60(5) . . ?
Se3 P1 Se2 105.85(4) . . ?
Se3 P1 Rb1 62.20(3) . 4_556 ?
Se3 P1 Rb1 64.66(3) . 1_655 ?
Se3 P1 P2 103.85(5) . . ?
Se1 P1 Se2 117.44(5) . . ?
Se1 P1 Se3 116.39(5) . . ?
Se1 P1 Rb1 62.16(3) . 1_655 ?
Se1 P1 Rb1 72.14(3) . 4_556 ?
Se1 P1 P2 109.04(5) . . ?
Rb1 P1 Rb1 74.616(19) 1_655 4_556 ?
P2 P1 Rb1 90.70(4) . 1_655 ?
P2 P1 Rb1 162.90(5) . 4_556 ?
Se5 P2 Se4 111.86(4) . . ?
Se5 P2 P1 103.92(5) . . ?
Se6 P2 Se5 115.65(5) . . ?
Se6 P2 Se4 108.84(4) . . ?
Se6 P2 P1 111.77(5) . . ?
Se4 P2 P1 104.16(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.968(10)
2 0.032(10)

####################################################################### 
# 
# 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_RbHoP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521426'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ho P2 Rb Se6'
_chemical_formula_sum            'Ho P2 Rb Se6'
_chemical_formula_weight         786.10
_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
Ho Ho -0.2175 4.6783 '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'
Rb Rb -0.9393 2.9676 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7682(2)
_cell_length_b                   7.4233(3)
_cell_length_c                   21.8013(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1095.35(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      35.51
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.800
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.5336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    4.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.490
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4859
_reflns_number_total             5366
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.708
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.339
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.152
_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)+(0.0185P)²+13.5345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(3)
 0.07(3)
;
_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
Ho1 Ho 0.71802(5) 0.18621(5) 0.25083(2) 0.01340(7) Uani 1 1 d . . . . .
Se4 Se 0.87015(12) 0.55628(11) 0.24336(4) 0.01448(15) Uani 1 1 d . . . . .
Se5 Se 0.56646(15) 0.87993(13) 0.33041(5) 0.01445(16) Uani 1 1 d . . . . .
Se2 Se 0.42427(15) 0.37283(13) 0.32943(5) 0.01597(17) Uani 1 1 d . . . . .
Se6 Se 1.08617(14) 0.77101(13) 0.37141(4) 0.01615(17) Uani 1 1 d . . . . .
Se3 Se 0.89148(14) 0.24108(12) 0.37776(4) 0.01651(17) Uani 1 1 d . . . . .
Se1 Se 0.61848(16) 0.54409(15) 0.47953(4) 0.02160(19) Uani 1 1 d . . . . .
Rb1 Rb 0.12190(19) 0.47374(17) 0.50516(6) 0.0342(3) Uani 1 1 d . . . . .
P2 P 0.8084(3) 0.6798(3) 0.33403(10) 0.0117(3) Uani 1 1 d . . . . .
P1 P 0.6775(3) 0.4541(3) 0.38804(10) 0.0123(3) 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
Ho1 Se4 2.9383(9) . ?
Ho1 Se4 2.9522(9) 3_745 ?
Ho1 Se5 2.9853(11) 3_645 ?
Ho1 Se5 3.0383(10) 1_545 ?
Ho1 Se2 2.9679(11) . ?
Ho1 Se2 3.0661(11) 3_645 ?
Ho1 Se6 3.0422(11) 3_745 ?
Ho1 Se3 3.0335(11) . ?
Se4 P2 2.219(2) . ?
Se5 Rb1 3.7645(17) 4_566 ?
Se5 P2 2.213(2) . ?
Se2 P1 2.221(2) . ?
Se6 Rb1 3.6648(15) 1_655 ?
Se6 P2 2.158(2) . ?
Se3 Rb1 3.5194(16) 4_556 ?
Se3 Rb1 3.6235(16) 1_655 ?
Se3 P1 2.156(2) . ?
Se1 Rb1 3.5949(17) 4_566 ?
Se1 Rb1 3.8585(17) 4_556 ?
Se1 Rb1 3.4468(18) . ?
Se1 Rb1 3.4921(17) 1_655 ?
Se1 P1 2.141(2) . ?
Rb1 Rb1 4.7473(18) 4_456 ?
Rb1 Rb1 4.7473(18) 4_556 ?
Rb1 P1 3.948(2) 1_455 ?
Rb1 P1 3.956(3) 4_456 ?
P2 P1 2.231(3) . ?

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
Se4 Ho1 Se4 88.680(16) . 3_745 ?
Se4 Ho1 Se5 148.17(3) . 1_545 ?
Se4 Ho1 Se5 92.85(3) 3_745 1_545 ?
Se4 Ho1 Se5 75.10(3) . 3_645 ?
Se4 Ho1 Se5 142.35(3) 3_745 3_645 ?
Se4 Ho1 Se2 139.48(3) 3_745 . ?
Se4 Ho1 Se2 94.20(3) 3_745 3_645 ?
Se4 Ho1 Se2 141.98(3) . 3_645 ?
Se4 Ho1 Se2 80.23(3) . . ?
Se4 Ho1 Se6 66.76(3) . 3_745 ?
Se4 Ho1 Se6 72.17(3) 3_745 3_745 ?
Se4 Ho1 Se3 77.84(3) . . ?
Se4 Ho1 Se3 68.86(3) 3_745 . ?
Se5 Ho1 Se5 118.781(19) 3_645 1_545 ?
Se5 Ho1 Se2 79.88(3) 3_645 3_645 ?
Se5 Ho1 Se2 69.64(2) 1_545 3_645 ?
Se5 Ho1 Se6 143.33(3) 1_545 3_745 ?
Se5 Ho1 Se6 70.22(3) 3_645 3_745 ?
Se5 Ho1 Se3 136.56(3) 3_645 . ?
Se2 Ho1 Se5 78.08(3) . 1_545 ?
Se2 Ho1 Se5 71.68(2) . 3_645 ?
Se2 Ho1 Se2 118.24(2) . 3_645 ?
Se2 Ho1 Se6 134.51(3) . 3_745 ?
Se2 Ho1 Se3 70.72(3) . . ?
Se6 Ho1 Se2 78.11(3) 3_745 3_645 ?
Se3 Ho1 Se5 73.16(3) . 1_545 ?
Se3 Ho1 Se2 138.08(3) . 3_645 ?
Se3 Ho1 Se6 127.07(3) . 3_745 ?
Ho1 Se4 Ho1 129.34(3) . 3_755 ?
P2 Se4 Ho1 90.27(6) . 3_755 ?
P2 Se4 Ho1 105.72(7) . . ?
Ho1 Se5 Ho1 103.85(3) 3_655 1_565 ?
Ho1 Se5 Rb1 140.20(4) 3_655 4_566 ?
Ho1 Se5 Rb1 107.11(3) 1_565 4_566 ?
P2 Se5 Ho1 100.08(7) . 3_655 ?
P2 Se5 Ho1 105.85(7) . 1_565 ?
P2 Se5 Rb1 94.94(7) . 4_566 ?
Ho1 Se2 Ho1 103.59(3) . 3_655 ?
P1 Se2 Ho1 86.68(7) . . ?
P1 Se2 Ho1 111.37(7) . 3_655 ?
Ho1 Se6 Rb1 122.93(4) 3_755 1_655 ?
P2 Se6 Ho1 89.07(7) . 3_755 ?
P2 Se6 Rb1 99.73(7) . 1_655 ?
Ho1 Se3 Rb1 158.41(4) . 1_655 ?
Ho1 Se3 Rb1 113.58(4) . 4_556 ?
Rb1 Se3 Rb1 83.29(3) 4_556 1_655 ?
P1 Se3 Ho1 86.17(7) . . ?
P1 Se3 Rb1 81.95(7) . 1_655 ?
P1 Se3 Rb1 84.76(7) . 4_556 ?
Rb1 Se1 Rb1 98.17(4) . 4_566 ?
Rb1 Se1 Rb1 154.53(5) . 1_655 ?
Rb1 Se1 Rb1 169.69(5) 4_566 4_556 ?
Rb1 Se1 Rb1 80.84(4) . 4_556 ?
Rb1 Se1 Rb1 80.29(4) 1_655 4_556 ?
Rb1 Se1 Rb1 97.34(4) 1_655 4_566 ?
P1 Se1 Rb1 106.59(7) . . ?
P1 Se1 Rb1 76.63(7) . 4_556 ?
P1 Se1 Rb1 113.32(7) . 4_566 ?
P1 Se1 Rb1 85.44(7) . 1_655 ?
Se5 Rb1 Se1 101.80(4) 4_466 4_456 ?
Se5 Rb1 Rb1 100.14(4) 4_466 4_456 ?
Se5 Rb1 Rb1 108.55(4) 4_466 4_556 ?
Se5 Rb1 P1 123.40(5) 4_466 1_455 ?
Se5 Rb1 P1 71.38(4) 4_466 4_456 ?
Se6 Rb1 Se5 125.26(4) 1_455 4_466 ?
Se6 Rb1 Se1 131.93(4) 1_455 4_456 ?
Se6 Rb1 Rb1 115.51(4) 1_455 4_556 ?
Se6 Rb1 Rb1 109.67(4) 1_455 4_456 ?
Se6 Rb1 P1 57.14(4) 1_455 1_455 ?
Se6 Rb1 P1 163.33(5) 1_455 4_456 ?
Se3 Rb1 Se5 59.46(3) 4_456 4_466 ?
Se3 Rb1 Se5 145.55(5) 1_455 4_466 ?
Se3 Rb1 Se6 69.43(3) 1_455 1_455 ?
Se3 Rb1 Se6 152.14(5) 4_456 1_455 ?
Se3 Rb1 Se3 124.27(4) 4_456 1_455 ?
Se3 Rb1 Se1 65.72(3) 1_455 4_456 ?
Se3 Rb1 Se1 59.27(3) 4_456 4_456 ?
Se3 Rb1 Se1 112.78(4) 4_456 4_466 ?
Se3 Rb1 Rb1 47.42(3) 1_455 4_456 ?
Se3 Rb1 Rb1 86.39(4) 1_455 4_556 ?
Se3 Rb1 Rb1 94.99(4) 4_456 4_456 ?
Se3 Rb1 Rb1 49.29(3) 4_456 4_556 ?
Se3 Rb1 P1 32.73(4) 1_455 1_455 ?
Se3 Rb1 P1 96.28(5) 1_455 4_456 ?
Se3 Rb1 P1 32.87(4) 4_456 4_456 ?
Se3 Rb1 P1 147.92(5) 4_456 1_455 ?
Se1 Rb1 Se5 101.99(4) . 4_466 ?
Se1 Rb1 Se5 90.68(4) 1_455 4_466 ?
Se1 Rb1 Se5 67.89(3) 4_466 4_466 ?
Se1 Rb1 Se6 58.26(3) 4_466 1_455 ?
Se1 Rb1 Se6 81.03(4) . 1_455 ?
Se1 Rb1 Se6 73.64(3) 1_455 1_455 ?
Se1 Rb1 Se3 122.88(4) 4_466 1_455 ?
Se1 Rb1 Se3 111.57(4) . 1_455 ?
Se1 Rb1 Se3 133.60(5) 1_455 4_456 ?
Se1 Rb1 Se3 71.38(3) . 4_456 ?
Se1 Rb1 Se3 61.88(3) 1_455 1_455 ?
Se1 Rb1 Se1 154.53(5) . 1_455 ?
Se1 Rb1 Se1 169.69(5) 4_466 4_456 ?
Se1 Rb1 Se1 99.03(4) 1_455 4_456 ?
Se1 Rb1 Se1 82.56(4) . 4_466 ?
Se1 Rb1 Se1 99.84(4) . 4_456 ?
Se1 Rb1 Se1 81.93(4) 1_455 4_466 ?
Se1 Rb1 Rb1 46.47(3) 4_456 4_556 ?
Se1 Rb1 Rb1 53.239(19) 1_455 4_456 ?
Se1 Rb1 Rb1 53.363(19) . 4_556 ?
Se1 Rb1 Rb1 134.15(4) 4_466 4_456 ?
Se1 Rb1 Rb1 45.79(3) 4_456 4_456 ?
Se1 Rb1 Rb1 134.88(4) 4_466 4_556 ?
Se1 Rb1 Rb1 142.51(5) . 4_456 ?
Se1 Rb1 Rb1 142.43(5) 1_455 4_556 ?
Se1 Rb1 P1 90.84(4) 4_456 1_455 ?
Se1 Rb1 P1 32.72(4) 1_455 1_455 ?
Se1 Rb1 P1 95.27(5) 4_466 1_455 ?
Se1 Rb1 P1 31.77(4) 4_456 4_456 ?
Se1 Rb1 P1 138.19(5) 4_466 4_456 ?
Se1 Rb1 P1 97.14(5) . 4_456 ?
Se1 Rb1 P1 107.88(5) 1_455 4_456 ?
Se1 Rb1 P1 130.06(5) . 1_455 ?
Rb1 Rb1 Rb1 90.93(4) 4_456 4_556 ?
P1 Rb1 Rb1 62.22(5) 4_456 4_456 ?
P1 Rb1 Rb1 53.16(4) 1_455 4_456 ?
P1 Rb1 Rb1 119.12(6) 1_455 4_556 ?
P1 Rb1 Rb1 53.01(4) 4_456 4_556 ?
P1 Rb1 P1 115.05(5) 1_455 4_456 ?
Se4 P2 P1 103.59(11) . . ?
Se5 P2 Se4 112.65(10) . . ?
Se5 P2 P1 103.24(10) . . ?
Se6 P2 Se4 107.58(9) . . ?
Se6 P2 Se5 116.58(10) . . ?
Se6 P2 P1 112.48(11) . . ?
Se2 P1 Rb1 92.70(7) . 4_556 ?
Se2 P1 Rb1 165.89(10) . 1_655 ?
Se2 P1 P2 101.94(11) . . ?
Se3 P1 Se2 105.02(10) . . ?
Se3 P1 Rb1 62.36(6) . 4_556 ?
Se3 P1 Rb1 65.32(6) . 1_655 ?
Se3 P1 P2 103.24(11) . . ?
Se1 P1 Se2 118.48(11) . . ?
Se1 P1 Se3 116.79(11) . . ?
Se1 P1 Rb1 61.84(6) . 1_655 ?
Se1 P1 Rb1 71.60(7) . 4_556 ?
Se1 P1 P2 109.37(11) . . ?
Rb1 P1 Rb1 73.82(5) 1_655 4_556 ?
P2 P1 Rb1 162.02(10) . 4_556 ?
P2 P1 Rb1 90.63(9) . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(3)
2 0.07(3)

# start Validation Reply Form
_vrf_PLAT971_RbHoP2Se6           
;
PROBLEM: Check Calcd Resid. Dens.  0.65Ang From Ho1             2.75 eA-3  
RESPONSE: This electron density peak is small compared to the heavy atom to 
which it is adjacent.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_RbCeP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521425'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce P2 Rb Se6'
_chemical_formula_sum            'Ce P2 Rb Se6'
_chemical_formula_weight         761.29
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6533(3)
_cell_length_b                   7.7525(2)
_cell_length_c                   11.9377(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.1320(10)
_cell_angle_gamma                90
_cell_volume                     1112.87(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      35.45
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.280
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1450 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.5270.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.348
_diffrn_reflns_theta_min         3.126
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4328
_reflns_number_total             5401
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.057
_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)+(0.0126P)²+3.4228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0529
_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
Ce1 Ce 0.35538(2) 0.09953(2) 0.09956(2) 0.01507(4) Uani 1 1 d . . . . .
Se5 Se 0.41136(3) 0.69191(4) 0.43640(3) 0.01657(6) Uani 1 1 d . . . . .
Se6 Se 0.22081(3) 0.78388(4) 0.14290(3) 0.02002(7) Uani 1 1 d . . . . .
Se3 Se 0.13875(3) 0.27887(4) 0.10179(3) 0.01836(7) Uani 1 1 d . . . . .
Se2 Se 0.33602(3) 0.18592(4) 0.37478(3) 0.01862(7) Uani 1 1 d . . . . .
Se4 Se 0.44935(3) 0.47023(4) 0.18613(3) 0.01811(7) Uani 1 1 d . . . . .
Se1 Se 0.12044(3) 0.47960(5) 0.38226(3) 0.01967(7) Uani 1 1 d . . . . .
Rb1 Rb 0.11634(3) -0.06965(5) 0.36812(3) 0.02993(8) Uani 1 1 d . . . . .
P1 P 0.21887(7) 0.37980(10) 0.27839(7) 0.01407(14) Uani 1 1 d . . . . .
P2 P 0.32784(7) 0.59517(10) 0.25806(7) 0.01401(14) 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
Ce1 Se5 3.2030(4) 4_565 ?
Ce1 Se5 3.1934(4) 2_645 ?
Ce1 Se6 3.1151(4) 1_545 ?
Ce1 Se3 3.0810(4) . ?
Ce1 Se2 3.4357(4) . ?
Ce1 Se2 3.1013(4) 4_565 ?
Ce1 Se4 3.1585(4) . ?
Ce1 Se4 3.1178(4) 2_645 ?
Ce1 Se1 3.3381(4) 4_565 ?
Se5 Rb1 4.0153(6) 1_565 ?
Se5 P2 2.1934(9) . ?
Se6 Rb1 3.5324(6) 1_565 ?
Se6 Rb1 3.5450(5) 4_565 ?
Se6 P2 2.1693(9) . ?
Se3 Rb1 3.5564(5) 2 ?
Se3 Rb1 3.5286(5) 4_565 ?
Se3 P1 2.1804(8) . ?
Se2 Rb1 3.3943(5) . ?
Se2 P1 2.1724(9) . ?
Se4 P2 2.2047(9) . ?
Se1 Rb1 3.4982(5) 1_565 ?
Se1 Rb1 3.5330(5) 2 ?
Se1 P1 2.1560(9) . ?
Rb1 Rb1 5.1457(5) 2_545 ?
Rb1 Rb1 5.0517(8) 3_556 ?
Rb1 P1 4.0726(9) 2_545 ?
Rb1 P1 3.9794(9) . ?
P1 P2 2.2262(12) . ?

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
Se5 Ce1 Se5 71.814(10) 2_645 4_565 ?
Se5 Ce1 Se2 144.498(10) 4_565 . ?
Se5 Ce1 Se2 115.388(10) 2_645 . ?
Se5 Ce1 Se1 73.129(9) 4_565 4_565 ?
Se5 Ce1 Se1 125.004(10) 2_645 4_565 ?
Se6 Ce1 Se5 140.746(11) 1_545 2_645 ?
Se6 Ce1 Se5 77.444(10) 1_545 4_565 ?
Se6 Ce1 Se2 77.818(10) 1_545 . ?
Se6 Ce1 Se4 86.888(10) 1_545 2_645 ?
Se6 Ce1 Se4 146.100(11) 1_545 . ?
Se6 Ce1 Se1 65.422(9) 1_545 4_565 ?
Se3 Ce1 Se5 139.639(10) . 2_645 ?
Se3 Ce1 Se5 133.573(11) . 4_565 ?
Se3 Ce1 Se6 79.590(10) . 1_545 ?
Se3 Ce1 Se2 64.875(9) . . ?
Se3 Ce1 Se2 86.249(10) . 4_565 ?
Se3 Ce1 Se4 128.170(11) . 2_645 ?
Se3 Ce1 Se4 80.325(10) . . ?
Se3 Ce1 Se1 60.667(9) . 4_565 ?
Se2 Ce1 Se5 79.922(10) 4_565 4_565 ?
Se2 Ce1 Se5 65.846(10) 4_565 2_645 ?
Se2 Ce1 Se6 131.681(11) 4_565 1_545 ?
Se2 Ce1 Se2 135.476(7) 4_565 . ?
Se2 Ce1 Se4 73.467(10) 4_565 . ?
Se2 Ce1 Se4 135.350(11) 4_565 2_645 ?
Se2 Ce1 Se1 67.343(10) 4_565 4_565 ?
Se4 Ce1 Se5 69.681(9) 2_645 2_645 ?
Se4 Ce1 Se5 90.197(10) 2_645 4_565 ?
Se4 Ce1 Se5 135.140(11) . 4_565 ?
Se4 Ce1 Se5 64.554(9) . 2_645 ?
Se4 Ce1 Se2 68.982(9) . . ?
Se4 Ce1 Se2 63.392(9) 2_645 . ?
Se4 Ce1 Se4 84.406(7) 2_645 . ?
Se4 Ce1 Se1 125.102(11) . 4_565 ?
Se4 Ce1 Se1 149.912(11) 2_645 4_565 ?
Se1 Ce1 Se2 117.884(10) 4_565 . ?
Ce1 Se5 Ce1 108.186(10) 2_655 4_566 ?
Ce1 Se5 Rb1 94.625(11) 4_566 1_565 ?
Ce1 Se5 Rb1 156.314(12) 2_655 1_565 ?
P2 Se5 Ce1 102.60(2) . 4_566 ?
P2 Se5 Ce1 88.80(2) . 2_655 ?
P2 Se5 Rb1 79.85(2) . 1_565 ?
Ce1 Se6 Rb1 103.135(12) 1_565 1_565 ?
Ce1 Se6 Rb1 106.262(12) 1_565 4_565 ?
Rb1 Se6 Rb1 137.290(17) 1_565 4_565 ?
P2 Se6 Ce1 111.68(3) . 1_565 ?
P2 Se6 Rb1 104.48(2) . 4_565 ?
P2 Se6 Rb1 92.41(3) . 1_565 ?
Ce1 Se3 Rb1 97.716(12) . 4_565 ?
Ce1 Se3 Rb1 171.017(14) . 2 ?
Rb1 Se3 Rb1 90.958(12) 4_565 2 ?
P1 Se3 Ce1 91.32(3) . . ?
P1 Se3 Rb1 115.71(3) . 4_565 ?
P1 Se3 Rb1 86.98(3) . 2 ?
Ce1 Se2 Ce1 157.224(12) 4_566 . ?
Ce1 Se2 Rb1 100.191(13) 4_566 . ?
Rb1 Se2 Ce1 99.519(11) . . ?
P1 Se2 Ce1 82.43(2) . . ?
P1 Se2 Ce1 86.81(2) . 4_566 ?
P1 Se2 Rb1 88.43(3) . . ?
Ce1 Se4 Ce1 133.043(13) 2_655 . ?
P2 Se4 Ce1 90.56(2) . 2_655 ?
P2 Se4 Ce1 106.86(2) . . ?
Ce1 Se1 Rb1 162.407(14) 4_566 2 ?
Ce1 Se1 Rb1 102.552(12) 4_566 1_565 ?
Rb1 Se1 Rb1 94.082(13) 1_565 2 ?
P1 Se1 Ce1 81.19(2) . 4_566 ?
P1 Se1 Rb1 87.95(2) . 2 ?
P1 Se1 Rb1 109.47(3) . 1_565 ?
Se5 Rb1 Rb1 95.836(9) 1_545 2_545 ?
Se5 Rb1 Rb1 131.090(15) 1_545 3_556 ?
Se5 Rb1 P1 145.194(16) 1_545 2_545 ?
Se6 Rb1 Se5 57.454(10) 1_545 1_545 ?
Se6 Rb1 Se5 62.683(10) 4_566 1_545 ?
Se6 Rb1 Se6 115.696(14) 1_545 4_566 ?
Se6 Rb1 Se3 80.829(12) 4_566 2_545 ?
Se6 Rb1 Se3 122.487(14) 1_545 2_545 ?
Se6 Rb1 Se1 79.077(12) 1_545 2_545 ?
Se6 Rb1 Rb1 69.219(11) 4_566 3_556 ?
Se6 Rb1 Rb1 166.384(16) 1_545 3_556 ?
Se6 Rb1 Rb1 98.002(9) 4_566 2_545 ?
Se6 Rb1 Rb1 68.069(10) 1_545 2_545 ?
Se6 Rb1 P1 126.895(17) 4_566 . ?
Se6 Rb1 P1 81.144(15) 1_545 . ?
Se6 Rb1 P1 103.217(16) 1_545 2_545 ?
Se6 Rb1 P1 113.010(16) 4_566 2_545 ?
Se3 Rb1 Se5 130.025(13) 2_545 1_545 ?
Se3 Rb1 Se5 107.021(12) 4_566 1_545 ?
Se3 Rb1 Se6 148.217(15) 4_566 1_545 ?
Se3 Rb1 Se6 69.677(11) 4_566 4_566 ?
Se3 Rb1 Se3 89.041(12) 4_566 2_545 ?
Se3 Rb1 Se1 115.984(14) 4_566 2_545 ?
Se3 Rb1 Rb1 54.840(10) 2_545 2_545 ?
Se3 Rb1 Rb1 44.300(9) 2_545 3_556 ?
Se3 Rb1 Rb1 143.706(16) 4_566 2_545 ?
Se3 Rb1 Rb1 44.741(9) 4_566 3_556 ?
Se3 Rb1 P1 134.304(18) 2_545 . ?
Se3 Rb1 P1 32.320(13) 2_545 2_545 ?
Se3 Rb1 P1 102.573(16) 4_566 2_545 ?
Se3 Rb1 P1 72.585(15) 4_566 . ?
Se2 Rb1 Se5 63.968(10) . 1_545 ?
Se2 Rb1 Se6 73.009(12) . 1_545 ?
Se2 Rb1 Se6 100.658(13) . 4_566 ?
Se2 Rb1 Se3 75.216(11) . 4_566 ?
Se2 Rb1 Se3 162.319(16) . 2_545 ?
Se2 Rb1 Se1 115.432(14) . 2_545 ?
Se2 Rb1 Se1 125.609(15) . 1_545 ?
Se2 Rb1 Rb1 141.012(16) . 2_545 ?
Se2 Rb1 Rb1 119.506(15) . 3_556 ?
Se2 Rb1 P1 33.072(14) . . ?
Se2 Rb1 P1 143.333(17) . 2_545 ?
Se1 Rb1 Se5 135.360(13) 2_545 1_545 ?
Se1 Rb1 Se5 62.059(10) 1_545 1_545 ?
Se1 Rb1 Se6 59.448(10) 1_545 4_566 ?
Se1 Rb1 Se6 73.272(11) 1_545 1_545 ?
Se1 Rb1 Se6 143.833(14) 2_545 4_566 ?
Se1 Rb1 Se3 70.460(11) 1_545 2_545 ?
Se1 Rb1 Se3 127.133(14) 1_545 4_566 ?
Se1 Rb1 Se3 64.138(10) 2_545 2_545 ?
Se1 Rb1 Se1 98.321(13) 1_545 2_545 ?
Se1 Rb1 Rb1 100.732(13) 1_545 3_556 ?
Se1 Rb1 Rb1 43.224(6) 1_545 2_545 ?
Se1 Rb1 Rb1 55.098(11) 2_545 2_545 ?
Se1 Rb1 Rb1 89.939(13) 2_545 3_556 ?
Se1 Rb1 P1 152.435(18) 1_545 . ?
Se1 Rb1 P1 86.521(16) 2_545 . ?
Se1 Rb1 P1 31.944(13) 2_545 2_545 ?
Se1 Rb1 P1 85.550(15) 1_545 2_545 ?
Rb1 Rb1 Rb1 99.067(14) 3_556 2_545 ?
P1 Rb1 Se5 95.588(16) . 1_545 ?
P1 Rb1 Rb1 63.712(14) 2_545 3_556 ?
P1 Rb1 Rb1 133.702(17) . 2_545 ?
P1 Rb1 Rb1 106.419(17) . 3_556 ?
P1 Rb1 Rb1 49.485(14) 2_545 2_545 ?
P1 Rb1 P1 110.60(2) . 2_545 ?
Se3 P1 Rb1 60.70(2) . 2 ?
Se3 P1 Rb1 81.58(2) . . ?
Se3 P1 P2 106.33(4) . . ?
Se2 P1 Se3 107.41(4) . . ?
Se2 P1 Rb1 58.50(2) . . ?
Se2 P1 Rb1 137.89(3) . 2 ?
Se2 P1 P2 103.47(4) . . ?
Se1 P1 Se3 120.46(4) . . ?
Se1 P1 Se2 111.39(4) . . ?
Se1 P1 Rb1 60.11(2) . 2 ?
Se1 P1 Rb1 82.20(3) . . ?
Se1 P1 P2 106.37(4) . . ?
Rb1 P1 Rb1 79.435(17) . 2 ?
P2 P1 Rb1 161.97(4) . . ?
P2 P1 Rb1 118.60(4) . 2 ?
Se5 P2 Se4 110.15(4) . . ?
Se5 P2 P1 106.16(4) . . ?
Se6 P2 Se5 113.68(4) . . ?
Se6 P2 Se4 115.02(4) . . ?
Se6 P2 P1 106.81(4) . . ?
Se4 P2 P1 104.10(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_RbPrP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521430'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'P2 Pr Rb Se6'
_chemical_formula_sum            'P2 Pr Rb Se6'
_chemical_formula_weight         762.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
Rb Rb -0.9393 2.9676 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6467(2)
_cell_length_b                   7.72210(10)
_cell_length_c                   11.9189(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.9310(10)
_cell_angle_gamma                90
_cell_volume                     1107.45(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      36.12
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.707
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.6168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.359
_diffrn_reflns_theta_min         3.135
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4629
_reflns_number_total             5383
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.074
_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)+(0.0075P)²+1.3292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0347
_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
Pr1 Pr 0.35614(2) 0.90070(2) 0.09961(2) 0.01517(3) Uani 1 1 d . . . . .
Se2 Se 0.33611(2) 0.81525(3) 0.37704(2) 0.01828(4) Uani 1 1 d . . . . .
Se5 Se 0.41187(2) 0.30830(3) 0.43764(2) 0.01626(4) Uani 1 1 d . . . . .
Se3 Se 0.14065(2) 0.72312(3) 0.10303(2) 0.01785(4) Uani 1 1 d . . . . .
Se4 Se 0.45067(2) 0.53170(3) 0.18793(2) 0.01785(4) Uani 1 1 d . . . . .
Se6 Se 0.22251(2) 0.21542(3) 0.14374(2) 0.01960(4) Uani 1 1 d . . . . .
Se1 Se 0.12041(2) 0.51995(3) 0.38309(2) 0.01955(4) Uani 1 1 d . . . . .
Rb1 Rb 0.11500(2) 1.06890(3) 0.36828(2) 0.02967(5) Uani 1 1 d . . . . .
P2 P 0.32870(4) 0.40511(7) 0.25927(4) 0.01343(9) Uani 1 1 d . . . . .
P1 P 0.21956(4) 0.62072(7) 0.27970(5) 0.01381(9) 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
Pr1 Se2 3.0771(3) 4_575 ?
Pr1 Se2 3.4568(3) . ?
Pr1 Se5 3.1806(3) 2_655 ?
Pr1 Se5 3.1797(2) 4_575 ?
Pr1 Se3 3.0623(3) . ?
Pr1 Se4 3.1436(2) . ?
Pr1 Se4 3.0977(2) 2_655 ?
Pr1 Se6 3.0962(3) 1_565 ?
Pr1 Se1 3.3445(3) 4_575 ?
Se2 Rb1 3.3894(3) . ?
Se2 P1 2.1730(6) . ?
Se5 Rb1 4.0356(4) 1_545 ?
Se5 P2 2.1928(6) . ?
Se3 Rb1 3.5298(3) 4_575 ?
Se3 Rb1 3.5593(3) 2_545 ?
Se3 P1 2.1820(6) . ?
Se4 P2 2.2059(6) . ?
Se6 Rb1 3.5571(4) 4_575 ?
Se6 Rb1 3.5401(4) 1_545 ?
Se6 P2 2.1695(6) . ?
Se1 Rb1 3.5342(3) 2_545 ?
Se1 Rb1 3.4872(4) 1_545 ?
Se1 P1 2.1559(6) . ?
Rb1 Rb1 5.0074(5) 3_576 ?
Rb1 Rb1 5.1253(3) 2 ?
Rb1 P1 3.9624(6) . ?
Rb1 P1 4.0716(6) 2 ?
P2 P1 2.2233(8) . ?

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
Se2 Pr1 Se2 135.266(5) 4_575 . ?
Se2 Pr1 Se5 65.967(6) 4_575 2_655 ?
Se2 Pr1 Se5 80.467(7) 4_575 4_575 ?
Se2 Pr1 Se4 135.775(7) 4_575 2_655 ?
Se2 Pr1 Se4 73.700(6) 4_575 . ?
Se2 Pr1 Se6 131.874(7) 4_575 1_565 ?
Se2 Pr1 Se1 67.472(6) 4_575 4_575 ?
Se5 Pr1 Se2 144.182(6) 4_575 . ?
Se5 Pr1 Se2 115.663(6) 2_655 . ?
Se5 Pr1 Se5 71.785(7) 4_575 2_655 ?
Se5 Pr1 Se1 73.358(6) 4_575 4_575 ?
Se5 Pr1 Se1 125.089(6) 2_655 4_575 ?
Se3 Pr1 Se2 64.796(6) . . ?
Se3 Pr1 Se2 86.068(7) . 4_575 ?
Se3 Pr1 Se5 139.849(7) . 2_655 ?
Se3 Pr1 Se5 133.556(7) . 4_575 ?
Se3 Pr1 Se4 128.061(7) . 2_655 ?
Se3 Pr1 Se4 80.669(6) . . ?
Se3 Pr1 Se6 79.321(7) . 1_565 ?
Se3 Pr1 Se1 60.448(6) . 4_575 ?
Se4 Pr1 Se2 68.834(6) . . ?
Se4 Pr1 Se2 63.383(6) 2_655 . ?
Se4 Pr1 Se5 135.347(7) . 4_575 ?
Se4 Pr1 Se5 89.949(6) 2_655 4_575 ?
Se4 Pr1 Se5 64.618(6) . 2_655 ?
Se4 Pr1 Se5 70.005(6) 2_655 2_655 ?
Se4 Pr1 Se4 84.222(4) 2_655 . ?
Se4 Pr1 Se1 125.535(7) . 4_575 ?
Se4 Pr1 Se1 149.576(7) 2_655 4_575 ?
Se6 Pr1 Se2 77.452(6) 1_565 . ?
Se6 Pr1 Se5 140.805(7) 1_565 2_655 ?
Se6 Pr1 Se5 77.470(7) 1_565 4_575 ?
Se6 Pr1 Se4 145.669(7) 1_565 . ?
Se6 Pr1 Se4 86.512(6) 1_565 2_655 ?
Se6 Pr1 Se1 65.405(6) 1_565 4_575 ?
Se1 Pr1 Se2 117.557(6) 4_575 . ?
Pr1 Se2 Pr1 156.535(8) 4_576 . ?
Pr1 Se2 Rb1 100.827(8) 4_576 . ?
Rb1 Se2 Pr1 99.380(7) . . ?
P1 Se2 Pr1 87.013(15) . 4_576 ?
P1 Se2 Pr1 81.877(15) . . ?
P1 Se2 Rb1 88.020(16) . . ?
Pr1 Se5 Pr1 108.216(7) 4_576 2_645 ?
Pr1 Se5 Rb1 156.088(8) 2_645 1_545 ?
Pr1 Se5 Rb1 94.703(7) 4_576 1_545 ?
P2 Se5 Pr1 102.585(16) . 4_576 ?
P2 Se5 Pr1 88.620(16) . 2_645 ?
P2 Se5 Rb1 79.588(16) . 1_545 ?
Pr1 Se3 Rb1 171.703(9) . 2_545 ?
Pr1 Se3 Rb1 98.076(8) . 4_575 ?
Rb1 Se3 Rb1 89.877(8) 4_575 2_545 ?
P1 Se3 Pr1 91.756(16) . . ?
P1 Se3 Rb1 86.857(16) . 2_545 ?
P1 Se3 Rb1 115.884(17) . 4_575 ?
Pr1 Se4 Pr1 133.842(8) 2_645 . ?
P2 Se4 Pr1 90.533(15) . 2_645 ?
P2 Se4 Pr1 106.966(16) . . ?
Pr1 Se6 Rb1 103.552(8) 1_545 1_545 ?
Pr1 Se6 Rb1 106.514(8) 1_545 4_575 ?
Rb1 Se6 Rb1 136.121(10) 1_545 4_575 ?
P2 Se6 Pr1 111.975(17) . 1_545 ?
P2 Se6 Rb1 92.450(16) . 1_545 ?
P2 Se6 Rb1 104.814(16) . 4_575 ?
Pr1 Se1 Rb1 102.766(8) 4_576 1_545 ?
Pr1 Se1 Rb1 162.300(9) 4_576 2_545 ?
Rb1 Se1 Rb1 93.763(8) 1_545 2_545 ?
P1 Se1 Pr1 80.663(16) . 4_576 ?
P1 Se1 Rb1 109.717(17) . 1_545 ?
P1 Se1 Rb1 87.892(16) . 2_545 ?
Se2 Rb1 Se5 63.366(7) . 1_565 ?
Se2 Rb1 Se3 162.870(10) . 2 ?
Se2 Rb1 Se3 74.503(7) . 4_576 ?
Se2 Rb1 Se6 72.704(7) . 1_565 ?
Se2 Rb1 Se6 99.490(9) . 4_576 ?
Se2 Rb1 Se1 115.847(9) . 2 ?
Se2 Rb1 Se1 124.926(10) . 1_565 ?
Se2 Rb1 Rb1 140.841(11) . 2 ?
Se2 Rb1 Rb1 119.401(10) . 3_576 ?
Se2 Rb1 P1 143.864(12) . 2 ?
Se2 Rb1 P1 33.235(9) . . ?
Se5 Rb1 Rb1 130.713(10) 1_565 3_576 ?
Se5 Rb1 Rb1 95.866(6) 1_565 2 ?
Se5 Rb1 P1 145.172(11) 1_565 2 ?
Se3 Rb1 Se5 106.118(8) 4_576 1_565 ?
Se3 Rb1 Se5 129.967(9) 2 1_565 ?
Se3 Rb1 Se3 90.122(8) 4_576 2 ?
Se3 Rb1 Se6 69.620(7) 4_576 4_576 ?
Se3 Rb1 Se6 147.190(10) 4_576 1_565 ?
Se3 Rb1 Se1 116.842(9) 4_576 2 ?
Se3 Rb1 Rb1 44.823(6) 2 3_576 ?
Se3 Rb1 Rb1 144.629(10) 4_576 2 ?
Se3 Rb1 Rb1 45.300(6) 4_576 3_576 ?
Se3 Rb1 Rb1 54.714(6) 2 2 ?
Se3 Rb1 P1 134.859(12) 2 . ?
Se3 Rb1 P1 72.331(10) 4_576 . ?
Se3 Rb1 P1 103.640(10) 4_576 2 ?
Se3 Rb1 P1 32.350(8) 2 2 ?
Se6 Rb1 Se5 57.234(6) 1_565 1_565 ?
Se6 Rb1 Se5 61.920(7) 4_576 1_565 ?
Se6 Rb1 Se3 122.502(9) 1_565 2 ?
Se6 Rb1 Se3 81.668(7) 4_576 2 ?
Se6 Rb1 Se6 114.928(9) 1_565 4_576 ?
Se6 Rb1 Rb1 167.007(11) 1_565 3_576 ?
Se6 Rb1 Rb1 68.181(7) 1_565 2 ?
Se6 Rb1 Rb1 98.394(6) 4_576 2 ?
Se6 Rb1 Rb1 69.605(7) 4_576 3_576 ?
Se6 Rb1 P1 80.814(10) 1_565 . ?
Se6 Rb1 P1 113.876(10) 4_576 2 ?
Se6 Rb1 P1 126.213(11) 4_576 . ?
Se6 Rb1 P1 103.348(10) 1_565 2 ?
Se1 Rb1 Se5 61.936(7) 1_565 1_565 ?
Se1 Rb1 Se5 135.266(9) 2 1_565 ?
Se1 Rb1 Se3 127.039(9) 1_565 4_576 ?
Se1 Rb1 Se3 70.439(7) 1_565 2 ?
Se1 Rb1 Se3 64.165(7) 2 2 ?
Se1 Rb1 Se6 79.201(7) 2 1_565 ?
Se1 Rb1 Se6 144.627(9) 2 4_576 ?
Se1 Rb1 Se6 73.316(7) 1_565 1_565 ?
Se1 Rb1 Se6 59.312(7) 1_565 4_576 ?
Se1 Rb1 Se1 98.512(8) 1_565 2 ?
Se1 Rb1 Rb1 90.489(9) 2 3_576 ?
Se1 Rb1 Rb1 55.034(7) 2 2 ?
Se1 Rb1 Rb1 100.756(9) 1_565 3_576 ?
Se1 Rb1 Rb1 43.478(4) 1_565 2 ?
Se1 Rb1 P1 31.949(8) 2 2 ?
Se1 Rb1 P1 86.780(10) 2 . ?
Se1 Rb1 P1 85.718(10) 1_565 2 ?
Se1 Rb1 P1 151.998(12) 1_565 . ?
Rb1 Rb1 Rb1 99.451(9) 3_576 2 ?
P1 Rb1 Se5 95.102(10) . 1_565 ?
P1 Rb1 Rb1 49.427(9) 2 2 ?
P1 Rb1 Rb1 133.695(11) . 2 ?
P1 Rb1 Rb1 64.263(9) 2 3_576 ?
P1 Rb1 Rb1 106.703(11) . 3_576 ?
P1 Rb1 P1 110.976(13) . 2 ?
Se5 P2 Se4 109.95(2) . . ?
Se5 P2 P1 106.13(3) . . ?
Se4 P2 P1 103.99(3) . . ?
Se6 P2 Se5 113.80(2) . . ?
Se6 P2 Se4 115.10(2) . . ?
Se6 P2 P1 106.94(3) . . ?
Se2 P1 Se3 107.35(2) . . ?
Se2 P1 Rb1 58.745(14) . . ?
Se2 P1 Rb1 137.97(2) . 2_545 ?
Se2 P1 P2 103.55(3) . . ?
Se3 P1 Rb1 81.351(16) . . ?
Se3 P1 Rb1 60.792(14) . 2_545 ?
Se3 P1 P2 106.29(3) . . ?
Se1 P1 Se2 111.26(2) . . ?
Se1 P1 Se3 120.58(3) . . ?
Se1 P1 Rb1 82.090(17) . . ?
Se1 P1 Rb1 60.160(14) . 2_545 ?
Se1 P1 P2 106.39(3) . . ?
Rb1 P1 Rb1 79.265(11) . 2_545 ?
P2 P1 Rb1 162.29(3) . . ?
P2 P1 Rb1 118.44(2) . 2_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_RbSmP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521427'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'P2 Rb Se6 Sm'
_chemical_formula_sum            'P2 Rb Se6 Sm'
_chemical_formula_weight         771.52
_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
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'
Sm Sm -0.1638 3.4418 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.81850(10)
_cell_length_b                   7.5083(2)
_cell_length_c                   21.7858(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1115.33(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9183
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      36.48
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.401
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.6088.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            79852
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.010
_diffrn_reflns_theta_min         2.870
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                4853
_reflns_number_total             5719
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.633
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.411
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.046(12)
_refine_ls_extinction_coef       0.00069(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         5719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0027P)²+1.3939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0351
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.954(12)
 0.046(12)
;
_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
Sm1 Sm 0.71662(3) 0.18233(2) 0.74897(2) 0.01348(4) Uani 1 1 d . . . . .
Se6 Se 1.08278(7) 0.77073(6) 0.62829(2) 0.01632(9) Uani 1 1 d . . . . .
Se5 Se 0.56670(8) 0.87643(6) 0.66684(2) 0.01456(9) Uani 1 1 d . . . . .
Se4 Se 0.86098(6) 0.56134(5) 0.75677(2) 0.01502(8) Uani 1 1 d . . . . .
Se2 Se 0.42647(8) 0.37196(6) 0.66688(2) 0.01558(9) Uani 1 1 d . . . . .
Se3 Se 0.89676(7) 0.24462(6) 0.62179(2) 0.01680(9) Uani 1 1 d . . . . .
Se1 Se 0.62861(8) 0.54253(7) 0.51882(2) 0.02191(10) Uani 1 1 d . . . . .
Rb1 Rb 0.13328(9) 0.47531(8) 0.49605(2) 0.03386(12) Uani 1 1 d . . . . .
P1 P 0.68230(16) 0.45429(15) 0.61072(5) 0.01271(19) Uani 1 1 d . . . . .
P2 P 0.80619(16) 0.67876(14) 0.66521(5) 0.01210(18) 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
Sm1 Se6 3.0758(5) 3_746 ?
Sm1 Se5 3.0364(5) 3_646 ?
Sm1 Se5 3.0858(5) 1_545 ?
Sm1 Se4 3.0159(4) . ?
Sm1 Se4 3.0226(4) 3_746 ?
Sm1 Se2 3.0233(5) . ?
Sm1 Se2 3.1214(5) 3_646 ?
Sm1 Se3 3.0667(5) . ?
Se6 Rb1 3.6523(7) 1_655 ?
Se6 P2 2.1634(12) . ?
Se5 Rb1 3.7467(7) 4_566 ?
Se5 P2 2.2069(12) . ?
Se4 P2 2.2127(11) . ?
Se2 P1 2.2186(12) . ?
Se3 Rb1 3.5419(7) 4_556 ?
Se3 Rb1 3.6201(7) 1_655 ?
Se3 P1 2.1621(12) . ?
Se1 Rb1 3.5131(8) 1_655 ?
Se1 Rb1 3.4507(8) . ?
Se1 Rb1 3.9017(8) 4_556 ?
Se1 Rb1 3.6348(8) 4_566 ?
Se1 P1 2.1404(11) . ?
Rb1 Rb1 4.8063(8) 4_456 ?
Rb1 Rb1 4.8063(8) 4_556 ?
Rb1 P1 3.9650(12) 1_455 ?
Rb1 P1 3.9908(12) 4_456 ?
P1 P2 2.2279(15) . ?

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
Se6 Sm1 Se5 144.293(14) 3_746 1_545 ?
Se6 Sm1 Se2 77.852(14) 3_746 3_646 ?
Se5 Sm1 Se6 69.774(14) 3_646 3_746 ?
Se5 Sm1 Se5 119.784(10) 3_646 1_545 ?
Se5 Sm1 Se2 78.738(14) 3_646 3_646 ?
Se5 Sm1 Se2 71.417(11) 1_545 3_646 ?
Se5 Sm1 Se3 136.666(14) 3_646 . ?
Se4 Sm1 Se6 71.165(13) 3_746 3_746 ?
Se4 Sm1 Se6 66.564(13) . 3_746 ?
Se4 Sm1 Se5 140.853(15) 3_746 3_646 ?
Se4 Sm1 Se5 147.469(15) . 1_545 ?
Se4 Sm1 Se5 73.785(13) . 3_646 ?
Se4 Sm1 Se5 93.894(14) 3_746 1_545 ?
Se4 Sm1 Se4 88.564(9) . 3_746 ?
Se4 Sm1 Se2 78.611(13) . . ?
Se4 Sm1 Se2 137.780(15) 3_746 . ?
Se4 Sm1 Se2 140.657(15) . 3_646 ?
Se4 Sm1 Se2 95.612(14) 3_746 3_646 ?
Se4 Sm1 Se3 68.084(13) 3_746 . ?
Se4 Sm1 Se3 77.073(13) . . ?
Se2 Sm1 Se6 134.720(14) . 3_746 ?
Se2 Sm1 Se5 77.919(15) . 1_545 ?
Se2 Sm1 Se5 73.439(11) . 3_646 ?
Se2 Sm1 Se2 119.637(10) . 3_646 ?
Se2 Sm1 Se3 69.864(14) . . ?
Se3 Sm1 Se6 125.058(14) . 3_746 ?
Se3 Sm1 Se5 73.875(14) . 1_545 ?
Se3 Sm1 Se2 140.326(14) . 3_646 ?
Sm1 Se6 Rb1 120.847(18) 3_756 1_655 ?
P2 Se6 Sm1 89.75(3) . 3_756 ?
P2 Se6 Rb1 100.46(3) . 1_655 ?
Sm1 Se5 Sm1 102.575(14) 3_656 1_565 ?
Sm1 Se5 Rb1 106.735(16) 1_565 4_566 ?
Sm1 Se5 Rb1 142.352(19) 3_656 4_566 ?
P2 Se5 Sm1 99.07(3) . 3_656 ?
P2 Se5 Sm1 105.35(3) . 1_565 ?
P2 Se5 Rb1 95.45(3) . 4_566 ?
Sm1 Se4 Sm1 126.316(15) . 3_756 ?
P2 Se4 Sm1 90.21(3) . 3_756 ?
P2 Se4 Sm1 105.67(3) . . ?
Sm1 Se2 Sm1 102.046(14) . 3_656 ?
P1 Se2 Sm1 86.73(3) . . ?
P1 Se2 Sm1 111.20(3) . 3_656 ?
Sm1 Se3 Rb1 112.373(18) . 4_556 ?
Sm1 Se3 Rb1 159.243(18) . 1_655 ?
Rb1 Se3 Rb1 84.293(14) 4_556 1_655 ?
P1 Se3 Sm1 86.62(3) . . ?
P1 Se3 Rb1 85.16(3) . 4_556 ?
P1 Se3 Rb1 82.44(3) . 1_655 ?
Rb1 Se1 Rb1 170.08(2) 4_566 4_556 ?
Rb1 Se1 Rb1 81.391(16) . 4_556 ?
Rb1 Se1 Rb1 80.625(16) 1_655 4_556 ?
Rb1 Se1 Rb1 98.131(19) . 4_566 ?
Rb1 Se1 Rb1 156.54(2) . 1_655 ?
Rb1 Se1 Rb1 97.00(2) 1_655 4_566 ?
P1 Se1 Rb1 85.42(3) . 1_655 ?
P1 Se1 Rb1 104.87(4) . . ?
P1 Se1 Rb1 112.97(4) . 4_566 ?
P1 Se1 Rb1 76.57(3) . 4_556 ?
Se6 Rb1 Se5 123.729(19) 1_455 4_466 ?
Se6 Rb1 Se1 132.062(18) 1_455 4_456 ?
Se6 Rb1 Rb1 117.785(19) 1_455 4_556 ?
Se6 Rb1 Rb1 109.414(17) 1_455 4_456 ?
Se6 Rb1 P1 56.911(19) 1_455 1_455 ?
Se6 Rb1 P1 163.44(2) 1_455 4_456 ?
Se5 Rb1 Se1 102.500(16) 4_466 4_456 ?
Se5 Rb1 Rb1 109.209(18) 4_466 4_556 ?
Se5 Rb1 Rb1 99.040(17) 4_466 4_456 ?
Se5 Rb1 P1 120.97(2) 4_466 1_455 ?
Se5 Rb1 P1 72.438(19) 4_466 4_456 ?
Se3 Rb1 Se6 154.52(2) 4_456 1_455 ?
Se3 Rb1 Se6 69.614(14) 1_455 1_455 ?
Se3 Rb1 Se5 143.60(2) 1_455 4_466 ?
Se3 Rb1 Se5 60.888(13) 4_456 4_466 ?
Se3 Rb1 Se3 123.460(17) 4_456 1_455 ?
Se3 Rb1 Se1 113.841(18) 4_456 4_466 ?
Se3 Rb1 Se1 58.624(13) 4_456 4_456 ?
Se3 Rb1 Se1 65.316(13) 1_455 4_456 ?
Se3 Rb1 Se1 122.690(18) 1_455 4_466 ?
Se3 Rb1 Rb1 48.545(12) 4_456 4_556 ?
Se3 Rb1 Rb1 47.161(12) 1_455 4_456 ?
Se3 Rb1 Rb1 87.253(19) 1_455 4_556 ?
Se3 Rb1 Rb1 93.299(19) 4_456 4_456 ?
Se3 Rb1 P1 32.721(18) 1_455 1_455 ?
Se3 Rb1 P1 32.672(18) 4_456 4_456 ?
Se3 Rb1 P1 95.26(2) 1_455 4_456 ?
Se3 Rb1 P1 146.25(2) 4_456 1_455 ?
Se1 Rb1 Se6 83.688(16) . 1_455 ?
Se1 Rb1 Se6 73.082(15) 1_455 1_455 ?
Se1 Rb1 Se6 57.629(13) 4_466 1_455 ?
Se1 Rb1 Se5 67.580(14) 4_466 4_466 ?
Se1 Rb1 Se5 88.418(17) 1_455 4_466 ?
Se1 Rb1 Se5 102.198(18) . 4_466 ?
Se1 Rb1 Se3 61.674(14) 1_455 1_455 ?
Se1 Rb1 Se3 131.77(2) 1_455 4_456 ?
Se1 Rb1 Se3 113.41(2) . 1_455 ?
Se1 Rb1 Se3 71.092(15) . 4_456 ?
Se1 Rb1 Se1 156.54(2) . 1_455 ?
Se1 Rb1 Se1 82.860(17) . 4_466 ?
Se1 Rb1 Se1 99.536(19) . 4_456 ?
Se1 Rb1 Se1 98.447(19) 1_455 4_456 ?
Se1 Rb1 Se1 82.006(17) 1_455 4_466 ?
Se1 Rb1 Se1 170.08(2) 4_466 4_456 ?
Se1 Rb1 Rb1 142.27(2) 1_455 4_556 ?
Se1 Rb1 Rb1 45.225(16) 4_456 4_456 ?
Se1 Rb1 Rb1 134.276(17) 4_466 4_456 ?
Se1 Rb1 Rb1 142.38(2) . 4_456 ?
Se1 Rb1 Rb1 46.152(16) 4_456 4_556 ?
Se1 Rb1 Rb1 53.384(9) . 4_556 ?
Se1 Rb1 Rb1 53.222(9) 1_455 4_456 ?
Se1 Rb1 Rb1 135.278(16) 4_466 4_556 ?
Se1 Rb1 P1 31.444(17) 4_456 4_456 ?
Se1 Rb1 P1 95.11(2) 4_466 1_455 ?
Se1 Rb1 P1 32.553(18) 1_455 1_455 ?
Se1 Rb1 P1 132.40(2) . 1_455 ?
Se1 Rb1 P1 96.89(2) . 4_456 ?
Se1 Rb1 P1 138.92(2) 4_466 4_456 ?
Se1 Rb1 P1 106.29(2) 1_455 4_456 ?
Se1 Rb1 P1 90.36(2) 4_456 1_455 ?
Rb1 Rb1 Rb1 90.362(19) 4_456 4_556 ?
P1 Rb1 Rb1 119.97(2) 1_455 4_556 ?
P1 Rb1 Rb1 52.59(2) 4_456 4_556 ?
P1 Rb1 Rb1 53.079(17) 1_455 4_456 ?
P1 Rb1 Rb1 60.75(2) 4_456 4_456 ?
P1 Rb1 P1 113.58(3) 1_455 4_456 ?
Se2 P1 Rb1 91.74(4) . 4_556 ?
Se2 P1 Rb1 165.55(5) . 1_655 ?
Se2 P1 P2 102.42(5) . . ?
Se3 P1 Se2 105.51(5) . . ?
Se3 P1 Rb1 62.17(3) . 4_556 ?
Se3 P1 Rb1 64.84(3) . 1_655 ?
Se3 P1 P2 103.59(5) . . ?
Se1 P1 Se2 117.88(5) . . ?
Se1 P1 Se3 116.45(5) . . ?
Se1 P1 Rb1 71.98(3) . 4_556 ?
Se1 P1 Rb1 62.03(3) . 1_655 ?
Se1 P1 P2 109.21(6) . . ?
Rb1 P1 Rb1 74.33(2) 1_655 4_556 ?
P2 P1 Rb1 90.66(4) . 1_655 ?
P2 P1 Rb1 162.51(5) . 4_556 ?
Se6 P2 Se5 115.87(5) . . ?
Se6 P2 Se4 108.37(5) . . ?
Se6 P2 P1 111.96(5) . . ?
Se5 P2 Se4 112.23(5) . . ?
Se5 P2 P1 103.70(5) . . ?
Se4 P2 P1 104.06(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.954(12)
2 0.046(12)

####################################################################### 
# 
# 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_RbLaP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521428'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'La P2 Rb Se6'
_chemical_formula_sum            'La P2 Rb Se6'
_chemical_formula_weight         760.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 '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'
Rb Rb -0.9393 2.9676 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6684(3)
_cell_length_b                   7.7899(2)
_cell_length_c                   11.9771(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.3590(10)
_cell_angle_gamma                90
_cell_volume                     1121.81(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      35.74
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.805
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.4763.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.385
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4552
_reflns_number_total             5442
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.00027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.034
_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)+(0.0205P)²+1.3169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0499
_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
La1 La 0.64535(2) 0.09947(2) 0.90036(2) 0.01435(3) Uani 1 1 d . . . . .
Se5 Se 0.58965(2) 0.69246(3) 0.56532(2) 0.01609(5) Uani 1 1 d . . . . .
Se2 Se 0.66405(2) 0.18727(3) 0.62754(2) 0.01743(5) Uani 1 1 d . . . . .
Se4 Se 0.55263(2) 0.47302(4) 0.81591(2) 0.01780(5) Uani 1 1 d . . . . .
Se3 Se 0.86346(2) 0.28097(4) 0.89949(2) 0.01780(5) Uani 1 1 d . . . . .
Se6 Se 0.78155(2) 0.78299(4) 0.85789(2) 0.01964(6) Uani 1 1 d . . . . .
Se1 Se 0.87986(2) 0.47883(4) 0.61898(2) 0.01879(5) Uani 1 1 d . . . . .
Rb1 Rb 0.88214(3) -0.07078(4) 0.63169(3) 0.02927(7) Uani 1 1 d . . . . .
P1 P 0.78199(5) 0.38054(8) 0.72313(6) 0.01353(11) Uani 1 1 d . . . . .
P2 P 0.67358(5) 0.59565(8) 0.74318(6) 0.01342(11) 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
La1 Se5 3.2137(3) 2_646 ?
La1 Se5 3.2329(3) 4_566 ?
La1 Se2 3.1327(3) 4_566 ?
La1 Se2 3.4188(3) . ?
La1 Se4 3.1429(3) 2_646 ?
La1 Se4 3.1815(3) . ?
La1 Se3 3.1068(3) . ?
La1 Se6 3.1411(3) 1_545 ?
La1 Se1 3.3398(3) 4_566 ?
Se5 Rb1 3.9885(4) 1_565 ?
Se5 P2 2.1932(7) . ?
Se2 Rb1 3.4045(4) . ?
Se2 P1 2.1755(7) . ?
Se4 P2 2.2047(7) . ?
Se3 Rb1 3.5316(4) 4_566 ?
Se3 Rb1 3.5522(4) 2_756 ?
Se3 P1 2.1807(7) . ?
Se6 Rb1 3.5325(4) 4_566 ?
Se6 Rb1 3.5265(4) 1_565 ?
Se6 P2 2.1689(7) . ?
Se1 Rb1 3.5116(5) 1_565 ?
Se1 Rb1 3.5335(4) 2_756 ?
Se1 P1 2.1573(7) . ?
Rb1 Rb1 5.1757(4) 2_756 ?
Rb1 Rb1 5.1008(6) 3_756 ?
Rb1 P1 4.0756(7) 2_746 ?
Rb1 P1 4.0056(7) . ?
P1 P2 2.2270(9) . ?

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
Se5 La1 Se5 72.005(8) 2_646 4_566 ?
Se5 La1 Se2 144.985(8) 4_566 . ?
Se5 La1 Se2 115.024(8) 2_646 . ?
Se5 La1 Se1 72.775(8) 4_566 4_566 ?
Se5 La1 Se1 124.892(8) 2_646 4_566 ?
Se2 La1 Se5 65.734(7) 4_566 2_646 ?
Se2 La1 Se5 79.254(8) 4_566 4_566 ?
Se2 La1 Se2 135.644(6) 4_566 . ?
Se2 La1 Se4 134.785(9) 4_566 2_646 ?
Se2 La1 Se4 73.167(8) 4_566 . ?
Se2 La1 Se6 131.435(8) 4_566 1_545 ?
Se2 La1 Se1 67.086(7) 4_566 4_566 ?
Se4 La1 Se5 69.214(7) 2_646 2_646 ?
Se4 La1 Se5 90.693(8) 2_646 4_566 ?
Se4 La1 Se5 64.554(7) . 2_646 ?
Se4 La1 Se5 135.061(8) . 4_566 ?
Se4 La1 Se2 69.083(7) . . ?
Se4 La1 Se2 63.419(7) 2_646 . ?
Se4 La1 Se4 84.593(5) 2_646 . ?
Se4 La1 Se1 150.554(9) 2_646 4_566 ?
Se4 La1 Se1 124.365(9) . 4_566 ?
Se3 La1 Se5 139.337(9) . 2_646 ?
Se3 La1 Se5 133.450(8) . 4_566 ?
Se3 La1 Se2 64.935(7) . . ?
Se3 La1 Se2 86.419(8) . 4_566 ?
Se3 La1 Se4 79.770(8) . . ?
Se3 La1 Se4 128.287(8) . 2_646 ?
Se3 La1 Se6 79.757(8) . 1_545 ?
Se3 La1 Se1 60.874(7) . 4_566 ?
Se6 La1 Se5 140.884(9) 1_545 2_646 ?
Se6 La1 Se5 77.505(8) 1_545 4_566 ?
Se6 La1 Se2 78.187(8) 1_545 . ?
Se6 La1 Se4 87.535(8) 1_545 2_646 ?
Se6 La1 Se4 146.411(9) 1_545 . ?
Se6 La1 Se1 65.498(8) 1_545 4_566 ?
Se1 La1 Se2 118.265(8) 4_566 . ?
La1 Se5 La1 107.993(8) 2_656 4_565 ?
La1 Se5 Rb1 156.730(10) 2_656 1_565 ?
La1 Se5 Rb1 94.542(8) 4_565 1_565 ?
P2 Se5 La1 102.671(19) . 4_565 ?
P2 Se5 La1 89.056(19) . 2_656 ?
P2 Se5 Rb1 80.193(19) . 1_565 ?
La1 Se2 La1 158.000(10) 4_565 . ?
La1 Se2 Rb1 99.486(10) 4_565 . ?
Rb1 Se2 La1 99.680(9) . . ?
P1 Se2 La1 86.651(19) . 4_565 ?
P1 Se2 La1 83.011(19) . . ?
P1 Se2 Rb1 88.92(2) . . ?
La1 Se4 La1 131.880(11) 2_656 . ?
P2 Se4 La1 106.796(19) . . ?
P2 Se4 La1 90.691(19) . 2_656 ?
La1 Se3 Rb1 170.276(11) . 2_756 ?
La1 Se3 Rb1 97.317(9) . 4_566 ?
Rb1 Se3 Rb1 92.120(10) 4_566 2_756 ?
P1 Se3 La1 90.861(19) . . ?
P1 Se3 Rb1 87.18(2) . 2_756 ?
P1 Se3 Rb1 115.42(2) . 4_566 ?
La1 Se6 Rb1 105.836(10) 1_565 4_566 ?
La1 Se6 Rb1 102.752(10) 1_565 1_565 ?
Rb1 Se6 Rb1 138.797(13) 1_565 4_566 ?
P2 Se6 La1 111.20(2) . 1_565 ?
P2 Se6 Rb1 104.14(2) . 4_566 ?
P2 Se6 Rb1 92.24(2) . 1_565 ?
La1 Se1 Rb1 162.582(11) 4_565 2_756 ?
La1 Se1 Rb1 102.099(10) 4_565 1_565 ?
Rb1 Se1 Rb1 94.557(10) 1_565 2_756 ?
P1 Se1 La1 81.79(2) . 4_565 ?
P1 Se1 Rb1 109.14(2) . 1_565 ?
P1 Se1 Rb1 88.01(2) . 2_756 ?
Se5 Rb1 Rb1 131.667(12) 1_545 3_756 ?
Se5 Rb1 Rb1 142.814(11) 1_545 2_756 ?
Se5 Rb1 P1 145.237(13) 1_545 2_746 ?
Se5 Rb1 P1 96.083(12) 1_545 . ?
Se2 Rb1 Se5 64.620(8) . 1_545 ?
Se2 Rb1 Se3 76.013(9) . 4_565 ?
Se2 Rb1 Se3 161.703(13) . 2_746 ?
Se2 Rb1 Se6 73.379(9) . 1_545 ?
Se2 Rb1 Se6 102.060(11) . 4_565 ?
Se2 Rb1 Se1 126.423(12) . 1_545 ?
Se2 Rb1 Se1 114.853(11) . 2_746 ?
Se2 Rb1 Rb1 83.643(7) . 2_756 ?
Se2 Rb1 Rb1 119.592(12) . 3_756 ?
Se2 Rb1 P1 32.889(11) . . ?
Se2 Rb1 P1 142.614(14) . 2_746 ?
Se3 Rb1 Se5 130.196(11) 2_746 1_545 ?
Se3 Rb1 Se5 108.122(10) 4_565 1_545 ?
Se3 Rb1 Se3 87.880(10) 4_565 2_746 ?
Se3 Rb1 Se6 69.695(9) 4_565 4_565 ?
Se3 Rb1 Se1 115.045(12) 4_565 2_746 ?
Se3 Rb1 Rb1 43.780(7) 2_746 3_756 ?
Se3 Rb1 Rb1 85.190(11) 2_746 2_756 ?
Se3 Rb1 Rb1 44.099(7) 4_565 3_756 ?
Se3 Rb1 Rb1 80.453(7) 4_565 2_756 ?
Se3 Rb1 P1 72.891(12) 4_565 . ?
Se3 Rb1 P1 133.638(14) 2_746 . ?
Se3 Rb1 P1 101.388(13) 4_565 2_746 ?
Se3 Rb1 P1 32.304(10) 2_746 2_746 ?
Se6 Rb1 Se5 63.750(8) 4_565 1_545 ?
Se6 Rb1 Se5 57.717(8) 1_545 1_545 ?
Se6 Rb1 Se3 122.352(11) 1_545 2_746 ?
Se6 Rb1 Se3 79.876(9) 4_565 2_746 ?
Se6 Rb1 Se3 149.391(12) 1_545 4_565 ?
Se6 Rb1 Se6 116.745(11) 1_545 4_565 ?
Se6 Rb1 Se1 78.737(9) 1_545 2_746 ?
Se6 Rb1 Se1 142.944(12) 4_565 2_746 ?
Se6 Rb1 Rb1 96.213(11) 1_545 2_756 ?
Se6 Rb1 Rb1 68.736(9) 4_565 3_756 ?
Se6 Rb1 Rb1 146.899(12) 4_565 2_756 ?
Se6 Rb1 Rb1 165.592(13) 1_545 3_756 ?
Se6 Rb1 P1 127.722(14) 4_565 . ?
Se6 Rb1 P1 81.446(12) 1_545 . ?
Se6 Rb1 P1 112.050(13) 4_565 2_746 ?
Se6 Rb1 P1 102.915(13) 1_545 2_746 ?
Se1 Rb1 Se5 62.284(8) 1_545 1_545 ?
Se1 Rb1 Se5 135.303(11) 2_746 1_545 ?
Se1 Rb1 Se3 70.485(9) 1_545 2_746 ?
Se1 Rb1 Se3 64.121(8) 2_746 2_746 ?
Se1 Rb1 Se3 127.368(11) 1_545 4_565 ?
Se1 Rb1 Se6 59.771(8) 1_545 4_565 ?
Se1 Rb1 Se6 73.174(9) 1_545 1_545 ?
Se1 Rb1 Se1 97.995(10) 1_545 2_746 ?
Se1 Rb1 Rb1 89.378(11) 2_746 3_756 ?
Se1 Rb1 Rb1 140.451(12) 1_545 2_756 ?
Se1 Rb1 Rb1 100.813(10) 1_545 3_756 ?
Se1 Rb1 Rb1 42.557(9) 2_746 2_756 ?
Se1 Rb1 P1 85.340(12) 1_545 2_746 ?
Se1 Rb1 P1 86.123(13) 2_746 . ?
Se1 Rb1 P1 31.938(10) 2_746 2_746 ?
Se1 Rb1 P1 152.851(14) 1_545 . ?
Rb1 Rb1 Rb1 80.024(10) 3_756 2_756 ?
P1 Rb1 Rb1 63.135(11) 2_746 3_756 ?
P1 Rb1 Rb1 50.772(10) . 2_756 ?
P1 Rb1 Rb1 106.074(14) . 3_756 ?
P1 Rb1 Rb1 59.447(12) 2_746 2_756 ?
P1 Rb1 P1 110.062(16) . 2_746 ?
Se2 P1 Se3 107.50(3) . . ?
Se2 P1 Rb1 137.78(3) . 2_756 ?
Se2 P1 Rb1 58.187(17) . . ?
Se2 P1 P2 103.46(3) . . ?
Se3 P1 Rb1 81.87(2) . . ?
Se3 P1 Rb1 60.517(17) . 2_756 ?
Se3 P1 P2 106.44(3) . . ?
Se1 P1 Se2 111.46(3) . . ?
Se1 P1 Se3 120.23(3) . . ?
Se1 P1 Rb1 60.050(18) . 2_756 ?
Se1 P1 Rb1 82.19(2) . . ?
Se1 P1 P2 106.35(3) . . ?
Rb1 P1 Rb1 79.647(13) . 2_756 ?
P2 P1 Rb1 161.64(3) . . ?
P2 P1 Rb1 118.71(3) . 2_756 ?
Se5 P2 Se4 110.37(3) . . ?
Se5 P2 P1 106.31(3) . . ?
Se4 P2 P1 104.21(3) . . ?
Se6 P2 Se5 113.58(3) . . ?
Se6 P2 Se4 114.80(3) . . ?
Se6 P2 P1 106.70(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_RbErP2Se6
_database_code_depnum_ccdc_archive 'CCDC 2521429'
loop_
_audit_author_name
_audit_author_address
'Habiba Binte Kashem'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Er P2 Rb Se6'
_chemical_formula_sum            'Er P2 Rb Se6'
_chemical_formula_weight         788.43
_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
Er Er -0.2586 4.9576 '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'
Rb Rb -0.9393 2.9676 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7564(3)
_cell_length_b                   7.4097(3)
_cell_length_c                   21.8121(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1091.98(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9043
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      35.96
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    32.338
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.5091.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    4.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.339
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5045
_reflns_number_total             5311
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.024(10)
_refine_ls_extinction_coef       0.00043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0073P)²+1.3001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0309
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.976(10)
 0.024(10)
;
_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
Er1 Er 0.28186(2) 0.18673(2) 0.74918(2) 0.01254(3) Uani 1 1 d . . . . .
Se4 Se 0.12863(5) 0.55566(4) 0.75656(2) 0.01336(6) Uani 1 1 d . . . . .
Se5 Se 0.43318(6) 0.88030(5) 0.67002(2) 0.01343(7) Uani 1 1 d . . . . .
Se6 Se -0.08720(5) 0.77062(5) 0.62868(2) 0.01539(7) Uani 1 1 d . . . . .
Se2 Se 0.57545(6) 0.37324(5) 0.67122(2) 0.01480(7) Uani 1 1 d . . . . .
Se3 Se 0.10877(6) 0.24062(5) 0.62231(2) 0.01578(7) Uani 1 1 d . . . . .
Se1 Se 0.38321(6) 0.54433(6) 0.52075(2) 0.02096(8) Uani 1 1 d . . . . .
Rb1 Rb 0.87984(7) 0.47364(7) 0.49467(2) 0.03282(10) Uani 1 1 d . . . . .
P1 P 0.32313(13) 0.45454(12) 0.61215(4) 0.01216(14) Uani 1 1 d . . . . .
P2 P 0.19161(12) 0.67952(12) 0.66609(4) 0.01122(14) 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
Er1 Se4 2.9276(4) . ?
Er1 Se4 2.9412(4) 3_546 ?
Er1 Se5 3.0303(4) 1_545 ?
Er1 Se5 2.9784(4) 3_646 ?
Er1 Se6 3.0354(4) 3_546 ?
Er1 Se2 2.9557(4) . ?
Er1 Se2 3.0560(4) 3_646 ?
Er1 Se3 3.0308(4) . ?
Se4 P2 2.2174(9) . ?
Se5 Rb1 3.7690(6) 4_466 ?
Se5 P2 2.2101(10) . ?
Se6 Rb1 3.6655(6) 1_455 ?
Se6 P2 2.1610(9) . ?
Se2 P1 2.2202(10) . ?
Se3 Rb1 3.5192(6) 4_456 ?
Se3 Rb1 3.6227(6) 1_455 ?
Se3 P1 2.1585(10) . ?
Se1 Rb1 3.4878(7) 1_455 ?
Se1 Rb1 3.4433(7) . ?
Se1 Rb1 3.8527(7) 4_456 ?
Se1 Rb1 3.5877(6) 4_466 ?
Se1 P1 2.1407(9) . ?
Rb1 Rb1 4.7381(7) 4_556 ?
Rb1 Rb1 4.7381(7) 4_456 ?
Rb1 P1 3.9442(10) 1_655 ?
Rb1 P1 3.9550(10) 4_556 ?
P1 P2 2.2255(12) . ?

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
Se4 Er1 Se4 88.694(7) . 3_546 ?
Se4 Er1 Se5 92.665(11) 3_546 1_545 ?
Se4 Er1 Se5 75.308(11) . 3_646 ?
Se4 Er1 Se5 148.244(11) . 1_545 ?
Se4 Er1 Se5 142.539(11) 3_546 3_646 ?
Se4 Er1 Se6 66.878(10) . 3_546 ?
Se4 Er1 Se6 72.328(10) 3_546 3_546 ?
Se4 Er1 Se2 94.055(11) 3_546 3_646 ?
Se4 Er1 Se2 142.194(11) . 3_646 ?
Se4 Er1 Se2 139.705(12) 3_546 . ?
Se4 Er1 Se2 80.349(11) . . ?
Se4 Er1 Se3 77.920(10) . . ?
Se4 Er1 Se3 68.948(10) 3_546 . ?
Se5 Er1 Se5 118.683(8) 3_646 1_545 ?
Se5 Er1 Se6 70.249(11) 3_646 3_546 ?
Se5 Er1 Se6 143.110(11) 1_545 3_546 ?
Se5 Er1 Se2 69.376(9) 1_545 3_646 ?
Se5 Er1 Se2 79.975(11) 3_646 3_646 ?
Se5 Er1 Se3 73.056(11) 1_545 . ?
Se5 Er1 Se3 136.580(11) 3_646 . ?
Se6 Er1 Se2 78.097(11) 3_546 3_646 ?
Se2 Er1 Se5 71.425(9) . 3_646 ?
Se2 Er1 Se5 78.232(12) . 1_545 ?
Se2 Er1 Se6 134.424(11) . 3_546 ?
Se2 Er1 Se2 118.066(8) . 3_646 ?
Se2 Er1 Se3 70.854(11) . . ?
Se3 Er1 Se6 127.392(11) . 3_546 ?
Se3 Er1 Se2 137.782(11) . 3_646 ?
Er1 Se4 Er1 129.750(12) . 3_556 ?
P2 Se4 Er1 105.65(3) . . ?
P2 Se4 Er1 90.36(2) . 3_556 ?
Er1 Se5 Er1 103.991(12) 3_656 1_565 ?
Er1 Se5 Rb1 139.827(15) 3_656 4_466 ?
Er1 Se5 Rb1 107.199(13) 1_565 4_466 ?
P2 Se5 Er1 100.15(3) . 3_656 ?
P2 Se5 Er1 106.10(3) . 1_565 ?
P2 Se5 Rb1 94.92(3) . 4_466 ?
Er1 Se6 Rb1 123.408(15) 3_556 1_455 ?
P2 Se6 Er1 88.98(3) . 3_556 ?
P2 Se6 Rb1 99.59(3) . 1_455 ?
Er1 Se2 Er1 103.905(12) . 3_656 ?
P1 Se2 Er1 86.87(3) . . ?
P1 Se2 Er1 111.45(3) . 3_656 ?
Er1 Se3 Rb1 158.316(15) . 1_455 ?
Er1 Se3 Rb1 113.692(15) . 4_456 ?
Rb1 Se3 Rb1 83.109(12) 4_456 1_455 ?
P1 Se3 Er1 86.07(3) . . ?
P1 Se3 Rb1 81.82(3) . 1_455 ?
P1 Se3 Rb1 84.71(3) . 4_456 ?
Rb1 Se1 Rb1 80.783(14) . 4_456 ?
Rb1 Se1 Rb1 169.589(18) 4_466 4_456 ?
Rb1 Se1 Rb1 154.22(2) . 1_455 ?
Rb1 Se1 Rb1 80.235(14) 1_455 4_456 ?
Rb1 Se1 Rb1 98.173(16) . 4_466 ?
Rb1 Se1 Rb1 97.356(16) 1_455 4_466 ?
P1 Se1 Rb1 106.94(3) . . ?
P1 Se1 Rb1 113.30(3) . 4_466 ?
P1 Se1 Rb1 76.74(3) . 4_456 ?
P1 Se1 Rb1 85.43(3) . 1_455 ?
Se5 Rb1 Se1 101.672(13) 4_566 4_556 ?
Se5 Rb1 Rb1 108.408(15) 4_566 4_456 ?
Se5 Rb1 Rb1 100.336(15) 4_566 4_556 ?
Se5 Rb1 P1 123.841(19) 4_566 1_655 ?
Se5 Rb1 P1 71.223(16) 4_566 4_556 ?
Se6 Rb1 Se5 125.578(16) 1_655 4_566 ?
Se6 Rb1 Se1 131.859(15) 1_655 4_556 ?
Se6 Rb1 Rb1 109.724(14) 1_655 4_556 ?
Se6 Rb1 Rb1 115.096(16) 1_655 4_456 ?
Se6 Rb1 P1 163.19(2) 1_655 4_556 ?
Se6 Rb1 P1 57.133(15) 1_655 1_655 ?
Se3 Rb1 Se5 59.221(11) 4_556 4_566 ?
Se3 Rb1 Se5 145.941(17) 1_655 4_566 ?
Se3 Rb1 Se6 151.716(18) 4_556 1_655 ?
Se3 Rb1 Se6 69.353(12) 1_655 1_655 ?
Se3 Rb1 Se3 124.359(15) 4_556 1_655 ?
Se3 Rb1 Se1 59.364(11) 4_556 4_556 ?
Se3 Rb1 Se1 65.781(11) 1_655 4_556 ?
Se3 Rb1 Se1 112.610(15) 4_556 4_566 ?
Se3 Rb1 Rb1 47.509(11) 1_655 4_556 ?
Se3 Rb1 Rb1 49.382(10) 4_556 4_456 ?
Se3 Rb1 Rb1 95.225(17) 4_556 4_556 ?
Se3 Rb1 Rb1 86.179(17) 1_655 4_456 ?
Se3 Rb1 P1 96.418(18) 1_655 4_556 ?
Se3 Rb1 P1 148.22(2) 4_556 1_655 ?
Se3 Rb1 P1 32.919(14) 4_556 4_556 ?
Se3 Rb1 P1 32.799(15) 1_655 1_655 ?
Se1 Rb1 Se5 101.942(14) . 4_566 ?
Se1 Rb1 Se5 91.091(14) 1_655 4_566 ?
Se1 Rb1 Se5 67.924(12) 4_566 4_566 ?
Se1 Rb1 Se6 58.444(11) 4_566 1_655 ?
Se1 Rb1 Se6 80.572(13) . 1_655 ?
Se1 Rb1 Se6 73.773(12) 1_655 1_655 ?
Se1 Rb1 Se3 122.944(15) 4_566 1_655 ?
Se1 Rb1 Se3 133.902(17) 1_655 4_556 ?
Se1 Rb1 Se3 71.413(13) . 4_556 ?
Se1 Rb1 Se3 111.201(16) . 1_655 ?
Se1 Rb1 Se3 61.962(11) 1_655 1_655 ?
Se1 Rb1 Se1 154.22(2) . 1_655 ?
Se1 Rb1 Se1 81.928(14) 1_655 4_566 ?
Se1 Rb1 Se1 99.887(16) . 4_556 ?
Se1 Rb1 Se1 169.590(18) 4_566 4_556 ?
Se1 Rb1 Se1 99.095(16) 1_655 4_556 ?
Se1 Rb1 Se1 82.543(14) . 4_566 ?
Se1 Rb1 Rb1 46.506(13) 4_556 4_456 ?
Se1 Rb1 Rb1 45.836(13) 4_556 4_556 ?
Se1 Rb1 Rb1 142.401(19) 1_655 4_456 ?
Se1 Rb1 Rb1 53.259(8) 1_655 4_556 ?
Se1 Rb1 Rb1 134.869(14) 4_566 4_456 ?
Se1 Rb1 Rb1 53.382(8) . 4_456 ?
Se1 Rb1 Rb1 134.142(14) 4_566 4_556 ?
Se1 Rb1 Rb1 142.474(19) . 4_556 ?
Se1 Rb1 P1 90.945(17) 4_556 1_655 ?
Se1 Rb1 P1 138.077(19) 4_566 4_556 ?
Se1 Rb1 P1 95.266(18) 4_566 1_655 ?
Se1 Rb1 P1 32.753(14) 1_655 1_655 ?
Se1 Rb1 P1 97.177(18) . 4_556 ?
Se1 Rb1 P1 129.652(19) . 1_655 ?
Se1 Rb1 P1 108.120(19) 1_655 4_556 ?
Se1 Rb1 P1 31.791(14) 4_556 4_556 ?
Rb1 Rb1 Rb1 90.957(17) 4_556 4_456 ?
P1 Rb1 Rb1 53.247(14) 1_655 4_556 ?
P1 Rb1 Rb1 62.410(18) 4_556 4_556 ?
P1 Rb1 Rb1 53.038(16) 4_556 4_456 ?
P1 Rb1 Rb1 118.98(2) 1_655 4_456 ?
P1 Rb1 P1 115.31(2) 1_655 4_556 ?
Se2 P1 Rb1 165.89(4) . 1_455 ?
Se2 P1 Rb1 92.86(3) . 4_456 ?
Se2 P1 P2 101.71(4) . . ?
Se3 P1 Se2 104.86(4) . . ?
Se3 P1 Rb1 62.38(2) . 4_456 ?
Se3 P1 Rb1 65.39(2) . 1_455 ?
Se3 P1 P2 103.18(4) . . ?
Se1 P1 Se2 118.63(4) . . ?
Se1 P1 Se3 116.81(4) . . ?
Se1 P1 Rb1 61.82(3) . 1_455 ?
Se1 P1 Rb1 71.47(3) . 4_456 ?
Se1 P1 P2 109.59(5) . . ?
Rb1 P1 Rb1 73.714(18) 1_455 4_456 ?
P2 P1 Rb1 162.00(4) . 4_456 ?
P2 P1 Rb1 90.77(3) . 1_455 ?
Se4 P2 P1 103.71(4) . . ?
Se5 P2 Se4 112.70(4) . . ?
Se5 P2 P1 103.29(4) . . ?
Se6 P2 Se4 107.34(4) . . ?
Se6 P2 Se5 116.62(4) . . ?
Se6 P2 P1 112.48(4) . . ?

