# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_shelxl
_audit_block_doi                 10.25505/fiz.icsd.cc229xjv
_database_code_depnum_ccdc_archive 'CCDC 1916157'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Bai'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(K4 O24 P8 Sr2)'
_chemical_formula_sum            'K2 O12 P4 Sr'
_chemical_formula_weight         481.70
_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
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   7.446(4)
_cell_length_b                   7.446(4)
_cell_length_c                   10.156(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     563.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1026
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      3.3926
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    6.155
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.8210
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3204
_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         27.467
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                604
_reflns_number_total             656
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.126(12)
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      0.940
_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)+(0.0123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.874(12)
 0.126(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
Sr01 Sr 0.500000 0.000000 0.250000 0.0104(3) Uani 1 4 d S T P . .
K002 K 1.000000 0.000000 0.67317(19) 0.0242(5) Uani 1 2 d S T P . .
P003 P 0.71864(18) 0.34181(19) 0.46621(13) 0.0100(4) Uani 1 1 d . . . . .
O004 O 0.8859(5) 0.3076(5) 0.5413(4) 0.0153(9) Uani 1 1 d . . . . .
O005 O 0.6874(5) 0.2531(5) 0.3375(4) 0.0141(9) Uani 1 1 d . . . . .
O006 O 0.6952(5) 0.5535(5) 0.4348(3) 0.0114(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr01 P003 3.735(2) 8_545 ?
Sr01 P003 3.735(2) 7 ?
Sr01 P003 3.735(2) 2_655 ?
Sr01 P003 3.735(2) . ?
Sr01 O004 2.696(4) 5_444 ?
Sr01 O004 2.696(4) 4_646 ?
Sr01 O004 2.696(4) 6_654 ?
Sr01 O004 2.696(4) 3_566 ?
Sr01 O005 2.508(4) 2_655 ?
Sr01 O005 2.508(4) . ?
Sr01 O005 2.508(4) 8_545 ?
Sr01 O005 2.508(4) 7 ?
K002 K002 3.517(4) 3_666 ?
K002 P003 3.588(2) 4_646 ?
K002 O004 2.786(4) 2_755 ?
K002 O004 3.273(4) 4_646 ?
K002 O004 3.273(4) 3_666 ?
K002 O004 2.786(4) . ?
K002 O005 2.848(4) 6_655 ?
K002 O005 2.997(4) 3_666 ?
K002 O005 2.848(4) 5_545 ?
K002 O005 2.997(4) 4_646 ?
K002 O006 3.055(4) 6_655 ?
K002 O006 3.055(4) 5_545 ?
P003 O004 1.482(4) . ?
P003 O005 1.483(4) . ?
P003 O006 1.618(4) . ?
P003 O006 1.612(4) 3_566 ?

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
P003 Sr01 P003 110.22(3) . 8_545 ?
P003 Sr01 P003 107.98(6) . 2_655 ?
P003 Sr01 P003 110.22(3) 8_545 2_655 ?
P003 Sr01 P003 110.22(3) 2_655 7 ?
P003 Sr01 P003 110.22(3) . 7 ?
P003 Sr01 P003 107.98(6) 8_545 7 ?
O004 Sr01 P003 61.37(8) 4_646 . ?
O004 Sr01 P003 164.11(8) 3_566 7 ?
O004 Sr01 P003 63.55(8) 4_646 2_655 ?
O004 Sr01 P003 63.55(8) 3_566 . ?
O004 Sr01 P003 63.55(8) 6_654 7 ?
O004 Sr01 P003 164.11(8) 6_654 2_655 ?
O004 Sr01 P003 61.37(8) 6_654 8_545 ?
O004 Sr01 P003 63.55(8) 5_444 8_545 ?
O004 Sr01 P003 61.37(8) 5_444 7 ?
O004 Sr01 P003 61.37(8) 3_566 2_655 ?
O004 Sr01 P003 164.11(8) 4_646 8_545 ?
O004 Sr01 P003 87.86(9) 6_654 . ?
O004 Sr01 P003 164.11(8) 5_444 . ?
O004 Sr01 P003 87.86(9) 4_646 7 ?
O004 Sr01 P003 87.86(9) 5_444 2_655 ?
O004 Sr01 P003 87.86(9) 3_566 8_545 ?
O004 Sr01 O004 76.32(16) 5_444 6_654 ?
O004 Sr01 O004 76.32(16) 4_646 3_566 ?
O004 Sr01 O004 128.19(10) 5_444 4_646 ?
O004 Sr01 O004 128.19(10) 3_566 6_654 ?
O004 Sr01 O004 128.19(10) 4_646 6_654 ?
O004 Sr01 O004 128.19(10) 5_444 3_566 ?
O005 Sr01 P003 15.63(9) . . ?
O005 Sr01 P003 15.63(9) 2_655 2_655 ?
O005 Sr01 P003 123.11(9) 7 8_545 ?
O005 Sr01 P003 99.02(9) 2_655 8_545 ?
O005 Sr01 P003 15.63(9) 7 7 ?
O005 Sr01 P003 15.63(9) 8_545 8_545 ?
O005 Sr01 P003 105.07(9) 8_545 2_655 ?
O005 Sr01 P003 99.02(9) 7 2_655 ?
O005 Sr01 P003 123.11(9) 8_545 7 ?
O005 Sr01 P003 105.07(9) . 8_545 ?
O005 Sr01 P003 123.11(9) . 2_655 ?
O005 Sr01 P003 105.07(9) 7 . ?
O005 Sr01 P003 99.02(9) 8_545 . ?
O005 Sr01 P003 105.07(9) 2_655 7 ?
O005 Sr01 P003 123.11(9) 2_655 . ?
O005 Sr01 P003 99.02(9) . 7 ?
O005 Sr01 O004 77.30(12) 8_545 5_444 ?
O005 Sr01 O004 77.30(12) 2_655 4_646 ?
O005 Sr01 O004 72.78(12) 2_655 5_444 ?
O005 Sr01 O004 70.27(12) 8_545 6_654 ?
O005 Sr01 O004 70.27(12) 7 5_444 ?
O005 Sr01 O004 72.78(12) 7 4_646 ?
O005 Sr01 O004 70.27(12) 2_655 3_566 ?
O005 Sr01 O004 72.78(12) . 6_654 ?
O005 Sr01 O004 148.58(11) 2_655 6_654 ?
O005 Sr01 O004 148.58(11) 8_545 4_646 ?
O005 Sr01 O004 70.27(12) . 4_646 ?
O005 Sr01 O004 148.58(11) 7 3_566 ?
O005 Sr01 O004 148.59(11) . 5_444 ?
O005 Sr01 O004 72.78(12) 8_545 3_566 ?
O005 Sr01 O004 77.30(12) 7 6_654 ?
O005 Sr01 O004 77.30(12) . 3_566 ?
O005 Sr01 O005 138.49(17) 8_545 7 ?
O005 Sr01 O005 97.22(6) 7 . ?
O005 Sr01 O005 97.22(6) 2_655 7 ?
O005 Sr01 O005 97.22(6) 2_655 8_545 ?
O005 Sr01 O005 138.49(17) 2_655 . ?
O005 Sr01 O005 97.22(6) 8_545 . ?
K002 K002 P003 66.76(4) 3_666 4_646 ?
O004 K002 K002 61.26(9) . 3_666 ?
O004 K002 K002 48.28(7) 4_646 3_666 ?
O004 K002 K002 61.26(9) 2_755 3_666 ?
O004 K002 K002 48.28(7) 3_666 3_666 ?
O004 K002 P003 63.04(8) 2_755 4_646 ?
O004 K002 P003 24.40(6) 4_646 4_646 ?
O004 K002 P003 94.24(9) . 4_646 ?
O004 K002 P003 112.68(9) 3_666 4_646 ?
O004 K002 O004 71.34(6) 2_755 4_646 ?
O004 K002 O004 71.34(6) 2_755 3_666 ?
O004 K002 O004 71.34(6) . 4_646 ?
O004 K002 O004 71.34(6) . 3_666 ?
O004 K002 O004 96.57(15) 4_646 3_666 ?
O004 K002 O004 122.52(18) 2_755 . ?
O004 K002 O005 66.53(11) . 6_655 ?
O004 K002 O005 164.10(10) . 5_545 ?
O004 K002 O005 164.11(10) 2_755 6_655 ?
O004 K002 O005 62.35(11) 2_755 4_646 ?
O004 K002 O005 62.35(11) . 3_666 ?
O004 K002 O005 115.42(11) 2_755 3_666 ?
O004 K002 O005 115.42(11) . 4_646 ?
O004 K002 O005 66.53(11) 2_755 5_545 ?
O004 K002 O006 112.36(11) . 6_655 ?
O004 K002 O006 117.13(11) 2_755 6_655 ?
O004 K002 O006 117.13(11) . 5_545 ?
O004 K002 O006 112.36(11) 2_755 5_545 ?
O005 K002 K002 125.87(8) 5_545 3_666 ?
O005 K002 K002 125.87(8) 6_655 3_666 ?
O005 K002 K002 87.93(8) 3_666 3_666 ?
O005 K002 K002 87.93(8) 4_646 3_666 ?
O005 K002 P003 105.10(8) 6_655 4_646 ?
O005 K002 P003 23.94(7) 4_646 4_646 ?
O005 K002 P003 152.30(9) 3_666 4_646 ?
O005 K002 P003 101.65(8) 5_545 4_646 ?
O005 K002 O004 128.15(11) 4_646 3_666 ?
O005 K002 O004 48.25(10) 4_646 4_646 ?
O005 K002 O004 128.15(11) 3_666 4_646 ?
O005 K002 O004 102.39(10) 6_655 4_646 ?
O005 K002 O004 124.42(9) 6_655 3_666 ?
O005 K002 O004 102.39(10) 5_545 3_666 ?
O005 K002 O004 48.25(10) 3_666 3_666 ?
O005 K002 O004 124.42(9) 5_545 4_646 ?
O005 K002 O005 80.10(14) 5_545 4_646 ?
O005 K002 O005 108.26(16) 6_655 5_545 ?
O005 K002 O005 175.85(16) 4_646 3_666 ?
O005 K002 O005 102.38(14) 5_545 3_666 ?
O005 K002 O005 102.38(14) 6_655 4_646 ?
O005 K002 O005 80.10(14) 6_655 3_666 ?
O005 K002 O006 115.60(11) 3_666 6_655 ?
O005 K002 O006 68.34(10) 4_646 6_655 ?
O005 K002 O006 68.34(10) 3_666 5_545 ?
O005 K002 O006 68.85(11) 6_655 5_545 ?
O005 K002 O006 48.81(10) 5_545 5_545 ?
O005 K002 O006 48.81(10) 6_655 6_655 ?
O005 K002 O006 68.85(11) 5_545 6_655 ?
O005 K002 O006 115.60(11) 4_646 5_545 ?
O006 K002 K002 150.44(7) 5_545 3_666 ?
O006 K002 K002 150.44(7) 6_655 3_666 ?
O006 K002 P003 85.95(8) 6_655 4_646 ?
O006 K002 P003 139.20(8) 5_545 4_646 ?
O006 K002 O004 161.03(10) 5_545 4_646 ?
O006 K002 O004 161.03(10) 6_655 3_666 ?
O006 K002 O004 102.24(10) 6_655 4_646 ?
O006 K002 O004 102.24(10) 5_545 3_666 ?
O006 K002 O006 59.13(14) 5_545 6_655 ?
K002 P003 Sr01 62.56(3) 3_666 . ?
K002 P003 Sr01 62.53(4) 5_454 . ?
K002 P003 K002 99.82(5) 3_666 5_454 ?
O004 P003 Sr01 123.47(16) . . ?
O004 P003 K002 65.81(16) . 3_666 ?
O004 P003 K002 149.72(16) . 5_454 ?
O004 P003 O005 120.6(2) . . ?
O004 P003 O006 106.9(2) . 3_566 ?
O004 P003 O006 111.1(2) . . ?
O005 P003 Sr01 27.11(15) . . ?
O005 P003 K002 49.05(15) . 5_454 ?
O005 P003 K002 55.09(15) . 3_666 ?
O005 P003 O006 104.1(2) . . ?
O005 P003 O006 110.7(2) . 3_566 ?
O006 P003 Sr01 85.27(14) 3_566 . ?
O006 P003 Sr01 120.09(14) . . ?
O006 P003 K002 103.13(14) 3_566 5_454 ?
O006 P003 K002 57.88(13) . 5_454 ?
O006 P003 K002 132.57(13) . 3_666 ?
O006 P003 K002 124.76(14) 3_566 3_666 ?
O006 P003 O006 102.0(2) 3_566 . ?
Sr01 O004 K002 144.42(13) 5 3_666 ?
Sr01 O004 K002 87.86(12) 5 . ?
K002 O004 K002 70.45(11) . 3_666 ?
P003 O004 Sr01 125.3(2) . 5 ?
P003 O004 K002 89.78(17) . 3_666 ?
P003 O004 K002 130.2(2) . . ?
Sr01 O005 K002 90.27(11) . 5_454 ?
Sr01 O005 K002 86.95(10) . 3_666 ?
K002 O005 K002 139.92(14) 5_454 3_666 ?
P003 O005 Sr01 137.3(2) . . ?
P003 O005 K002 100.97(19) . 3_666 ?
P003 O005 K002 107.81(18) . 5_454 ?
P003 O006 K002 95.47(16) . 5_454 ?
P003 O006 K002 124.09(18) 4_656 5_454 ?
P003 O006 P003 129.7(2) 4_656 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.874(12)
2 0.126(12)

