# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_PbSrSiO4
_database_code_depnum_ccdc_archive 'CCDC 1967250'
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O4 Pb Si Sr'
_chemical_formula_weight         386.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

loop_
_symmetry_equiv_pos_as_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                   5.7628(7)
_cell_length_b                   7.2333(7)
_cell_length_c                   9.7316(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     405.65(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1355
_cell_measurement_theta_min      4.1120
_cell_measurement_theta_max      32.5680

_exptl_crystal_description       colorless
_exptl_crystal_colour            bulk
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    54.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2211
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         27.49
_reflns_number_total             872
_reflns_number_gt                843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0173P)²+32.7559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   \"i?1/2\"i?1/2no\"i?1/2\"i?1/2
_refine_ls_hydrogen_treatment    no
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_number_reflns         872
_refine_ls_number_parameters     65
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.078
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.04971(13) 0.43847(10) 0.08731(8) 0.0177(3) Uani 1 1 d . . .
Sr1 Sr 1.0184(3) 0.2510(2) -0.29116(14) 0.0043(3) Uani 1 1 d . . .
Si1 Si 0.9820(8) 0.4644(5) 0.4152(5) 0.0063(8) Uani 1 1 d . . .
O1 O 1.031(2) 0.5555(16) 0.5665(11) 0.011(2) Uani 1 1 d U . .
O2 O 0.932(3) 0.2472(17) 0.4397(13) 0.018(3) Uani 1 1 d . . .
O3 O 0.758(2) 0.5482(18) 0.3372(13) 0.014(3) Uani 1 1 d U . .
O4 O 1.216(2) 0.4998(19) 0.3222(16) 0.015(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
Pb1 O2 2.251(13) 3_755 ?
Pb1 O1 2.426(12) 2_764 ?
Pb1 O4 2.517(15) . ?
Pb1 Si1 3.220(4) . ?
Pb1 Si1 3.253(4) 2_764 ?
Pb1 Sr1 3.5551(17) 2_765 ?
Pb1 Sr1 3.6206(16) 4 ?
Pb1 Sr1 3.6839(16) 3_754 ?
Pb1 Sr1 3.8976(17) 4_455 ?
Pb1 Sr1 3.9289(16) . ?
Pb1 Sr1 4.1424(17) 2_665 ?
Sr1 O3 2.491(13) 2_664 ?
Sr1 O4 2.534(14) 4_455 ?
Sr1 O1 2.602(11) 1_554 ?
Sr1 O3 2.606(13) 4 ?
Sr1 O4 2.610(13) 2_764 ?
Sr1 O1 2.619(11) 3_745 ?
Sr1 O2 2.667(13) 1_554 ?
Sr1 O2 2.786(15) 4 ?
Sr1 Si1 3.254(5) 1_554 ?
Sr1 Si1 3.320(5) 4 ?
Sr1 Pb1 3.5551(17) 2_764 ?
Sr1 Pb1 3.6206(16) 4_455 ?
Si1 O2 1.615(13) . ?
Si1 O3 1.616(14) . ?
Si1 O1 1.637(12) . ?
Si1 O4 1.644(14) . ?
Si1 Pb1 3.253(4) 2_765 ?
Si1 Sr1 3.254(5) 1_556 ?
Si1 Sr1 3.320(5) 4_455 ?
Si1 Sr1 3.666(5) 4 ?
O1 Pb1 2.426(12) 2_765 ?
O1 Sr1 2.602(11) 1_556 ?
O1 Sr1 2.619(11) 3_755 ?
O2 Pb1 2.251(13) 3_745 ?
O2 Sr1 2.667(13) 1_556 ?
O2 Sr1 2.786(15) 4_455 ?
O3 Sr1 2.491(13) 2_665 ?
O3 Sr1 2.606(13) 4_455 ?
O4 Sr1 2.534(14) 4 ?
O4 Sr1 2.610(13) 2_765 ?

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
O2 Pb1 O1 85.7(5) 3_755 2_764 ?
O2 Pb1 O4 85.0(5) 3_755 . ?
O1 Pb1 O4 72.2(4) 2_764 . ?
O2 Pb1 Si1 93.6(3) 3_755 . ?
O1 Pb1 Si1 101.7(3) 2_764 . ?
O4 Pb1 Si1 30.2(3) . . ?
O2 Pb1 Si1 71.7(4) 3_755 2_764 ?
O1 Pb1 Si1 29.1(3) 2_764 2_764 ?
O4 Pb1 Si1 96.5(3) . 2_764 ?
Si1 Pb1 Si1 126.73(9) . 2_764 ?
O2 Pb1 Sr1 51.6(4) 3_755 2_765 ?
O1 Pb1 Sr1 47.1(3) 2_764 2_765 ?
O4 Pb1 Sr1 47.2(3) . 2_765 ?
Si1 Pb1 Sr1 73.64(8) . 2_765 ?
Si1 Pb1 Sr1 56.90(8) 2_764 2_765 ?
O2 Pb1 Sr1 113.8(4) 3_755 4 ?
O1 Pb1 Sr1 46.3(3) 2_764 4 ?
O4 Pb1 Sr1 44.4(3) . 4 ?
Si1 Pb1 Sr1 64.50(8) . 4 ?
Si1 Pb1 Sr1 75.23(8) 2_764 4 ?
Sr1 Pb1 Sr1 62.265(17) 2_765 4 ?
O2 Pb1 Sr1 46.0(3) 3_755 3_754 ?
O1 Pb1 Sr1 91.7(3) 2_764 3_754 ?
O4 Pb1 Sr1 130.0(3) . 3_754 ?
Si1 Pb1 Sr1 136.60(8) . 3_754 ?
Si1 Pb1 Sr1 63.45(8) 2_764 3_754 ?
Sr1 Pb1 Sr1 86.97(3) 2_765 3_754 ?
Sr1 Pb1 Sr1 137.77(3) 4 3_754 ?
O2 Pb1 Sr1 116.5(4) 3_755 4_455 ?
O1 Pb1 Sr1 146.3(3) 2_764 4_455 ?
O4 Pb1 Sr1 84.2(3) . 4_455 ?
Si1 Pb1 Sr1 54.61(8) . 4_455 ?
Si1 Pb1 Sr1 171.81(8) 2_764 4_455 ?
Sr1 Pb1 Sr1 127.08(3) 2_765 4_455 ?
Sr1 Pb1 Sr1 100.02(4) 4 4_455 ?
Sr1 Pb1 Sr1 122.03(3) 3_754 4_455 ?
O2 Pb1 Sr1 103.6(3) 3_755 . ?
O1 Pb1 Sr1 88.5(3) 2_764 . ?
O4 Pb1 Sr1 158.3(3) . . ?
Si1 Pb1 Sr1 160.64(8) . . ?
Si1 Pb1 Sr1 68.29(8) 2_764 . ?
Sr1 Pb1 Sr1 124.20(3) 2_765 . ?
Sr1 Pb1 Sr1 114.67(4) 4 . ?
Sr1 Pb1 Sr1 58.232(15) 3_754 . ?
Sr1 Pb1 Sr1 108.64(4) 4_455 . ?
O2 Pb1 Sr1 62.2(4) 3_755 2_665 ?
O1 Pb1 Sr1 143.3(3) 2_764 2_665 ?
O4 Pb1 Sr1 86.9(3) . 2_665 ?
Si1 Pb1 Sr1 65.78(8) . 2_665 ?
Si1 Pb1 Sr1 133.28(8) 2_764 2_665 ?
Sr1 Pb1 Sr1 96.65(4) 2_765 2_665 ?
Sr1 Pb1 Sr1 129.67(3) 4 2_665 ?
Sr1 Pb1 Sr1 78.84(3) 3_754 2_665 ?
Sr1 Pb1 Sr1 54.864(14) 4_455 2_665 ?
Sr1 Pb1 Sr1 114.73(3) . 2_665 ?
O3 Sr1 O4 92.1(5) 2_664 4_455 ?
O3 Sr1 O1 78.0(4) 2_664 1_554 ?
O4 Sr1 O1 124.2(4) 4_455 1_554 ?
O3 Sr1 O3 155.4(4) 2_664 4 ?
O4 Sr1 O3 75.5(4) 4_455 4 ?
O1 Sr1 O3 126.6(4) 1_554 4 ?
O3 Sr1 O4 76.1(4) 2_664 2_764 ?
O4 Sr1 O4 161.53(10) 4_455 2_764 ?
O1 Sr1 O4 67.9(4) 1_554 2_764 ?
O3 Sr1 O4 109.6(4) 4 2_764 ?
O3 Sr1 O1 80.0(4) 2_664 3_745 ?
O4 Sr1 O1 68.8(4) 4_455 3_745 ?
O1 Sr1 O1 154.7(4) 1_554 3_745 ?
O3 Sr1 O1 75.7(4) 4 3_745 ?
O4 Sr1 O1 94.8(4) 2_764 3_745 ?
O3 Sr1 O2 112.3(4) 2_664 1_554 ?
O4 Sr1 O2 75.3(4) 4_455 1_554 ?
O1 Sr1 O2 59.4(4) 1_554 1_554 ?
O3 Sr1 O2 85.5(4) 4 1_554 ?
O4 Sr1 O2 122.2(4) 2_764 1_554 ?
O1 Sr1 O2 142.5(4) 3_745 1_554 ?
O3 Sr1 O2 143.5(4) 2_664 4 ?
O4 Sr1 O2 122.0(4) 4_455 4 ?
O1 Sr1 O2 72.3(4) 1_554 4 ?
O3 Sr1 O2 57.4(4) 4 4 ?
O4 Sr1 O2 73.4(4) 2_764 4 ?
O1 Sr1 O2 121.9(4) 3_745 4 ?
O2 Sr1 O2 69.6(2) 1_554 4 ?
O3 Sr1 Si1 97.0(3) 2_664 1_554 ?
O4 Sr1 Si1 101.0(3) 4_455 1_554 ?
O1 Sr1 Si1 29.9(3) 1_554 1_554 ?
O3 Sr1 Si1 106.1(3) 4 1_554 ?
O4 Sr1 Si1 94.7(3) 2_764 1_554 ?
O1 Sr1 Si1 169.1(3) 3_745 1_554 ?
O2 Sr1 Si1 29.6(3) 1_554 1_554 ?
O2 Sr1 Si1 66.3(3) 4 1_554 ?
O3 Sr1 Si1 166.0(3) 2_664 4 ?
O4 Sr1 Si1 100.0(3) 4_455 4 ?
O1 Sr1 Si1 100.4(3) 1_554 4 ?
O3 Sr1 Si1 28.5(3) 4 4 ?
O4 Sr1 Si1 90.3(3) 2_764 4 ?
O1 Sr1 Si1 97.9(3) 3_745 4 ?
O2 Sr1 Si1 77.8(3) 1_554 4 ?
O2 Sr1 Si1 29.0(3) 4 4 ?
Si1 Sr1 Si1 87.43(10) 1_554 4 ?
O3 Sr1 Pb1 104.2(3) 2_664 2_764 ?
O4 Sr1 Pb1 153.4(4) 4_455 2_764 ?
O1 Sr1 Pb1 43.0(3) 1_554 2_764 ?
O3 Sr1 Pb1 95.5(3) 4 2_764 ?
O4 Sr1 Pb1 45.0(3) 2_764 2_764 ?
O1 Sr1 Pb1 134.0(3) 3_745 2_764 ?
O2 Sr1 Pb1 79.1(3) 1_554 2_764 ?
O2 Sr1 Pb1 39.3(3) 4 2_764 ?
Si1 Sr1 Pb1 56.86(8) 1_554 2_764 ?
Si1 Sr1 Pb1 67.18(8) 4 2_764 ?
O3 Sr1 Pb1 57.9(3) 2_664 4_455 ?
O4 Sr1 Pb1 44.0(3) 4_455 4_455 ?
O1 Sr1 Pb1 129.3(3) 1_554 4_455 ?
O3 Sr1 Pb1 100.1(3) 4 4_455 ?
O4 Sr1 Pb1 117.9(3) 2_764 4_455 ?
O1 Sr1 Pb1 42.0(3) 3_745 4_455 ?
O2 Sr1 Pb1 113.2(3) 1_554 4_455 ?
O2 Sr1 Pb1 157.5(3) 4 4_455 ?
Si1 Sr1 Pb1 127.78(9) 1_554 4_455 ?
Si1 Sr1 Pb1 128.44(9) 4 4_455 ?
Pb1 Sr1 Pb1 160.69(5) 2_764 4_455 ?
O2 Si1 O3 106.9(8) . . ?
O2 Si1 O1 106.8(6) . . ?
O3 Si1 O1 114.2(7) . . ?
O2 Si1 O4 112.3(8) . . ?
O3 Si1 O4 109.7(7) . . ?
O1 Si1 O4 107.0(7) . . ?
O2 Si1 Pb1 96.4(5) . . ?
O3 Si1 Pb1 69.7(5) . . ?
O1 Si1 Pb1 153.3(5) . . ?
O4 Si1 Pb1 50.5(5) . . ?
O2 Si1 Pb1 106.5(6) . 2_765 ?
O3 Si1 Pb1 145.5(5) . 2_765 ?
O1 Si1 Pb1 46.2(4) . 2_765 ?
O4 Si1 Pb1 64.5(5) . 2_765 ?
Pb1 Si1 Pb1 114.97(13) . 2_765 ?
O2 Si1 Sr1 54.6(5) . 1_556 ?
O3 Si1 Sr1 129.9(5) . 1_556 ?
O1 Si1 Sr1 52.4(4) . 1_556 ?
O4 Si1 Sr1 120.3(5) . 1_556 ?
Pb1 Si1 Sr1 146.58(14) . 1_556 ?
Pb1 Si1 Sr1 66.23(9) 2_765 1_556 ?
O2 Si1 Sr1 56.8(6) . 4_455 ?
O3 Si1 Sr1 50.4(5) . 4_455 ?
O1 Si1 Sr1 130.9(5) . 4_455 ?
O4 Si1 Sr1 122.2(6) . 4_455 ?
Pb1 Si1 Sr1 73.13(10) . 4_455 ?
Pb1 Si1 Sr1 162.97(14) 2_765 4_455 ?
Sr1 Si1 Sr1 98.54(11) 1_556 4_455 ?
O2 Si1 Sr1 77.7(6) . 4 ?
O3 Si1 Sr1 132.7(5) . 4 ?
O1 Si1 Sr1 108.8(5) . 4 ?
O4 Si1 Sr1 36.2(5) . 4 ?
Pb1 Si1 Sr1 63.05(8) . 4 ?
Pb1 Si1 Sr1 64.01(9) 2_765 4 ?
Sr1 Si1 Sr1 91.91(11) 1_556 4 ?
Sr1 Si1 Sr1 111.05(12) 4_455 4 ?
Si1 O1 Pb1 104.7(6) . 2_765 ?
Si1 O1 Sr1 97.7(5) . 1_556 ?
Pb1 O1 Sr1 89.9(4) 2_765 1_556 ?
Si1 O1 Sr1 161.6(7) . 3_755 ?
Pb1 O1 Sr1 91.6(4) 2_765 3_755 ?
Sr1 O1 Sr1 90.6(3) 1_556 3_755 ?
Si1 O2 Pb1 159.9(8) . 3_745 ?
Si1 O2 Sr1 95.8(6) . 1_556 ?
Pb1 O2 Sr1 96.6(5) 3_745 1_556 ?
Si1 O2 Sr1 94.2(6) . 4_455 ?
Pb1 O2 Sr1 89.1(4) 3_745 4_455 ?
Sr1 O2 Sr1 132.1(6) 1_556 4_455 ?
Si1 O3 Sr1 164.8(8) . 2_665 ?
Si1 O3 Sr1 101.1(6) . 4_455 ?
Sr1 O3 Sr1 93.4(4) 2_665 4_455 ?
Si1 O4 Pb1 99.3(6) . . ?
Si1 O4 Sr1 121.2(7) . 4 ?
Pb1 O4 Sr1 91.6(5) . 4 ?
Si1 O4 Sr1 145.2(8) . 2_765 ?
Pb1 O4 Sr1 87.8(4) . 2_765 ?
Sr1 O4 Sr1 92.3(4) 4 2_765 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.306
_refine_diff_density_min         -3.083
_refine_diff_density_rms         0.495
