# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_RbPbPS4
_database_code_depnum_ccdc_archive 'CCDC 2347371'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'P Pb Rb S4'
_chemical_formula_weight         451.87

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'
Pb Pb -3.3944 10.1111 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.3981(2)
_cell_length_b                   6.6888(2)
_cell_length_c                   17.2823(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     739.61(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8489
_cell_measurement_theta_min      2.3360
_cell_measurement_theta_max      32.1670

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.058
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    30.577
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.17478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            7816
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         24.974
_diffrn_reflns_theta_full        24.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1296
_reflns_number_gt                1278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.503(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1296
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb 0.01961(17) 0.00355(14) 0.04314(5) 0.0162(3) Uani 1 1 d . . . . .
Pb Pb 0.28872(6) 0.47458(6) 0.23064(2) 0.01095(16) Uani 1 1 d . . . . .
P P 0.2197(4) 0.0107(3) 0.34832(14) 0.0075(5) Uani 1 1 d . . . . .
S1 S 0.1538(4) 0.0316(3) 0.23141(14) 0.0111(5) Uani 1 1 d . . . . .
S2 S 0.0473(4) 0.5040(4) 0.08796(13) 0.0105(5) Uani 1 1 d . . . . .
S3 S 0.3991(5) 0.2515(3) 0.37519(16) 0.0117(7) Uani 1 1 d . . . . .
S4 S 0.6102(5) 0.2587(3) 0.13161(16) 0.0107(6) 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
Rb S1 3.370(3) . ?
Rb S3 3.407(3) 2_554 ?
Rb S2 3.435(3) 1_545 ?
Rb S2 3.440(3) . ?
Rb S4 3.462(3) 4_455 ?
Rb S3 3.466(3) 3_545 ?
Rb S4 3.481(3) 1_455 ?
Rb P 3.759(3) 2_554 ?
Rb S2 3.777(3) 4_455 ?
Rb Pb 4.3834(10) 3_545 ?
Rb Rb 4.8298(14) 4 ?
Rb Rb 4.8298(14) 4_455 ?
Pb S2 2.916(2) . ?
Pb S1 2.931(3) 3 ?
Pb S3 2.994(3) . ?
Pb S4 3.040(3) . ?
Pb S1 3.087(2) . ?
Pb S4 3.114(3) 3_655 ?
Pb Rb 4.3834(10) 3 ?
P S3 2.031(4) . ?
P S2 2.033(3) 3_545 ?
P S4 2.036(4) 3_645 ?
P S1 2.069(3) . ?
P Rb 3.758(3) 2 ?
S1 Pb 2.931(3) 3_545 ?
S2 P 2.033(3) 3 ?
S2 Rb 3.435(3) 1_565 ?
S2 Rb 3.777(3) 4 ?
S3 Rb 3.407(3) 2 ?
S3 Rb 3.466(3) 3 ?
S4 P 2.036(4) 3_655 ?
S4 Pb 3.114(3) 3_645 ?
S4 Rb 3.462(3) 4 ?
S4 Rb 3.481(3) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Rb S3 144.24(7) . 2_554 ?
S1 Rb S2 79.82(6) . 1_545 ?
S3 Rb S2 72.37(6) 2_554 1_545 ?
S1 Rb S2 73.47(6) . . ?
S3 Rb S2 132.16(6) 2_554 . ?
S2 Rb S2 153.27(8) 1_545 . ?
S1 Rb S4 140.72(7) . 4_455 ?
S3 Rb S4 57.40(6) 2_554 4_455 ?
S2 Rb S4 129.42(6) 1_545 4_455 ?
S2 Rb S4 74.98(6) . 4_455 ?
S1 Rb S3 80.25(7) . 3_545 ?
S3 Rb S3 102.79(7) 2_554 3_545 ?
S2 Rb S3 58.32(6) 1_545 3_545 ?
S2 Rb S3 114.92(6) . 3_545 ?
S4 Rb S3 135.08(7) 4_455 3_545 ?
S1 Rb S4 74.95(7) . 1_455 ?
S3 Rb S4 137.29(7) 2_554 1_455 ?
S2 Rb S4 114.64(6) 1_545 1_455 ?
S2 Rb S4 57.50(6) . 1_455 ?
S4 Rb S4 106.49(7) 4_455 1_455 ?
S3 Rb S4 58.52(5) 3_545 1_455 ?
S1 Rb P 138.87(7) . 2_554 ?
S3 Rb P 32.47(6) 2_554 2_554 ?
S2 Rb P 98.88(6) 1_545 2_554 ?
S2 Rb P 101.74(6) . 2_554 ?
S4 Rb P 32.43(6) 4_455 2_554 ?
S3 Rb P 134.06(6) 3_545 2_554 ?
S4 Rb P 137.73(6) 1_455 2_554 ?
S1 Rb S2 141.59(6) . 4_455 ?
S3 Rb S2 66.70(7) 2_554 4_455 ?
S2 Rb S2 99.41(6) 1_545 4_455 ?
S2 Rb S2 100.91(6) . 4_455 ?
S4 Rb S2 67.46(7) 4_455 4_455 ?
S3 Rb S2 67.63(6) 3_545 4_455 ?
S4 Rb S2 70.60(6) 1_455 4_455 ?
P Rb S2 79.48(6) 2_554 4_455 ?
S1 Rb Pb 41.93(4) . 3_545 ?
S3 Rb Pb 143.76(5) 2_554 3_545 ?
S2 Rb Pb 77.24(4) 1_545 3_545 ?
S2 Rb Pb 82.26(4) . 3_545 ?
S4 Rb Pb 150.89(5) 4_455 3_545 ?
S3 Rb Pb 42.89(5) 3_545 3_545 ?
S4 Rb Pb 44.86(4) 1_455 3_545 ?
P Rb Pb 175.99(5) 2_554 3_545 ?
S2 Rb Pb 100.04(4) 4_455 3_545 ?
S1 Rb Rb 95.24(5) . 4 ?
S3 Rb Rb 88.72(5) 2_554 4 ?
S2 Rb Rb 134.39(5) 1_545 4 ?
S2 Rb Rb 51.04(5) . 4 ?
S4 Rb Rb 46.08(5) 4_455 4 ?
S3 Rb Rb 165.88(5) 3_545 4 ?
S4 Rb Rb 107.42(5) 1_455 4 ?
P Rb Rb 56.42(4) 2_554 4 ?
S2 Rb Rb 110.72(5) 4_455 4 ?
Pb Rb Rb 127.13(3) 3_545 4 ?
S1 Rb Rb 115.39(5) . 4_455 ?
S3 Rb Rb 100.37(6) 2_554 4_455 ?
S2 Rb Rb 140.17(5) 1_545 4_455 ?
S2 Rb Rb 55.91(5) . 4_455 ?
S4 Rb Rb 61.84(6) 4_455 4_455 ?
S3 Rb Rb 86.89(5) 3_545 4_455 ?
S4 Rb Rb 45.76(5) 1_455 4_455 ?
P Rb Rb 91.99(5) 2_554 4_455 ?
S2 Rb Rb 45.09(4) 4_455 4_455 ?
Pb Rb Rb 90.43(2) 3_545 4_455 ?
Rb Rb Rb 82.96(3) 4 4_455 ?
S2 Pb S1 70.66(7) . 3 ?
S2 Pb S3 149.76(7) . . ?
S1 Pb S3 96.08(8) 3 . ?
S2 Pb S4 85.08(8) . . ?
S1 Pb S4 147.26(8) 3 . ?
S3 Pb S4 94.22(8) . . ?
S2 Pb S1 85.42(7) . . ?
S1 Pb S1 81.59(5) 3 . ?
S3 Pb S1 65.41(7) . . ?
S4 Pb S1 74.68(7) . . ?
S2 Pb S4 135.66(7) . 3_655 ?
S1 Pb S4 87.15(8) 3 3_655 ?
S3 Pb S4 67.50(6) . 3_655 ?
S4 Pb S4 125.42(4) . 3_655 ?
S1 Pb S4 129.85(6) . 3_655 ?
S2 Pb Rb 120.85(5) . 3 ?
S1 Pb Rb 50.21(5) 3 3 ?
S3 Pb Rb 51.98(6) . 3 ?
S4 Pb Rb 145.85(5) . 3 ?
S1 Pb Rb 84.99(5) . 3 ?
S4 Pb Rb 52.03(6) 3_655 3 ?
S3 P S2 111.62(16) . 3_545 ?
S3 P S4 108.39(16) . 3_645 ?
S2 P S4 109.79(15) 3_545 3_645 ?
S3 P S1 106.56(15) . . ?
S2 P S1 111.04(15) 3_545 . ?
S4 P S1 109.34(15) 3_645 . ?
S3 P Rb 64.20(10) . 2 ?
S2 P Rb 83.52(10) 3_545 2 ?
S4 P Rb 65.74(10) 3_645 2 ?
S1 P Rb 165.27(13) . 2 ?
P S1 Pb 88.27(11) . 3_545 ?
P S1 Pb 90.68(10) . . ?
Pb S1 Pb 113.33(8) 3_545 . ?
P S1 Rb 172.35(12) . . ?
Pb S1 Rb 87.87(7) 3_545 . ?
Pb S1 Rb 96.92(7) . . ?
P S2 Pb 89.34(10) 3 . ?
P S2 Rb 93.28(11) 3 1_565 ?
Pb S2 Rb 106.48(7) . 1_565 ?
P S2 Rb 95.75(11) 3 . ?
Pb S2 Rb 98.74(7) . . ?
Rb S2 Rb 153.27(8) 1_565 . ?
P S2 Rb 175.91(12) 3 4 ?
Pb S2 Rb 94.74(7) . 4 ?
Rb S2 Rb 85.35(5) 1_565 4 ?
Rb S2 Rb 83.87(5) . 4 ?
P S3 Pb 94.08(12) . . ?
P S3 Rb 83.34(10) . 2 ?
Pb S3 Rb 175.13(12) . 2 ?
P S3 Rb 92.41(13) . 3 ?
Pb S3 Rb 85.13(7) . 3 ?
Rb S3 Rb 90.84(7) 2 3 ?
P S4 Pb 82.68(10) 3_655 . ?
P S4 Pb 105.30(13) 3_655 3_645 ?
Pb S4 Pb 90.00(7) . 3_645 ?
P S4 Rb 81.83(10) 3_655 4 ?
Pb S4 Rb 99.19(8) . 4 ?
Pb S4 Rb 169.10(9) 3_645 4 ?
P S4 Rb 94.50(13) 3_655 1_655 ?
Pb S4 Rb 171.62(11) . 1_655 ?
Pb S4 Rb 83.12(7) 3_645 1_655 ?
Rb S4 Rb 88.17(7) 4 1_655 ?


_refine_diff_density_max         1.636
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.206



