# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2045145'
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 F Na1.50 O4 P Rb0.50'
_chemical_formula_weight         193.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pmn2(1)

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

_cell_length_a                   6.0155(13)
_cell_length_b                   8.9652(18)
_cell_length_c                   4.9689(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     267.97(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2708
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             186
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3739
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             593
_reflns_number_gt                577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0275P)²+0.0637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.041(13)
_refine_ls_number_reflns         593
_refine_ls_number_parameters     51
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002

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
Rb1 Rb 0.5000 0.44363(6) 0.84093(14) 0.0236(2) Uani 0.503(4) 2 d SP . .
Na1 Na 0.5000 0.44363(6) 0.84093(14) 0.0236(2) Uani 0.497(4) 2 d SP . .
P P 0.5000 0.77904(8) 0.3498(2) 0.0126(2) Uani 1 2 d S . .
Na Na 0.5000 0.03682(16) 0.7319(3) 0.0195(3) Uani 1 2 d S . .
O1 O 0.5000 0.6120(3) 0.3430(9) 0.0281(5) Uani 1 2 d S . .
F F 0.5000 0.8260(3) 0.0388(5) 0.0283(6) Uani 1 2 d S . .
O2 O 0.7082(3) 0.8476(2) 0.4605(4) 0.0233(4) Uani 1 1 d . . .
O O 0.5000 0.2219(3) 0.3850(6) 0.0248(7) Uani 1 2 d SD . .
H H 0.613(5) 0.196(5) 0.296(9) 0.070(16) Uiso 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
Rb1 O1 2.898(4) . ?
Rb1 O1 2.916(4) 1_556 ?
Rb1 O 3.014(3) . ?
Rb1 O1 3.0488(8) 2_565 ?
Rb1 O1 3.0488(8) 2_665 ?
Rb1 O2 3.201(2) 3_465 ?
Rb1 O2 3.201(2) 2_665 ?
Rb1 O 3.356(3) 1_556 ?
Rb1 F 3.566(3) 1_556 ?
Rb1 P 3.6102(8) 2_565 ?
Rb1 P 3.6102(8) 2_665 ?
Rb1 Na 3.6871(17) . ?
P O1 1.498(2) . ?
P O2 1.4998(18) 4_655 ?
P O2 1.4998(18) . ?
P F 1.602(2) . ?
P Na 2.9911(18) 1_565 ?
P Rb1 3.6102(8) 2_564 ?
P Rb1 3.6102(8) 2_664 ?
P Rb1 3.9287(12) 1_554 ?
Na O2 2.333(2) 2_665 ?
Na O2 2.333(2) 3_465 ?
Na O 2.393(3) . ?
Na F 2.428(3) 1_546 ?
Na O2 2.503(2) 4_645 ?
Na O2 2.503(2) 1_545 ?
Na P 2.9912(18) 1_545 ?
Na Na 3.9566(7) 2_655 ?
Na Na 3.9566(7) 2 ?
Na Na 3.9566(7) 2_554 ?
Na H 2.68(4) . ?
O1 Na1 2.916(4) 1_554 ?
O1 Rb1 2.916(4) 1_554 ?
O1 Rb1 3.0488(7) 2_564 ?
O1 Rb1 3.0488(7) 2_664 ?
F Na 2.428(3) 1_564 ?
F Rb1 3.566(3) 1_554 ?
O2 Na 2.333(2) 2_664 ?
O2 Na 2.503(2) 1_565 ?
O2 Rb1 3.201(2) 2_664 ?
O Rb1 3.356(3) 1_554 ?
O H 0.843(19) . ?

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
O1 Rb1 O1 117.44(8) . 1_556 ?
O1 Rb1 O 72.65(8) . . ?
O1 Rb1 O 169.91(9) 1_556 . ?
O1 Rb1 O1 95.05(9) . 2_565 ?
O1 Rb1 O1 94.69(9) 1_556 2_565 ?
O Rb1 O1 83.95(7) . 2_565 ?
O1 Rb1 O1 95.05(9) . 2_665 ?
O1 Rb1 O1 94.69(9) 1_556 2_665 ?
O Rb1 O1 83.95(7) . 2_665 ?
O1 Rb1 O1 161.17(9) 2_565 2_665 ?
O1 Rb1 O2 125.67(6) . 3_465 ?
O1 Rb1 O2 105.27(6) 1_556 3_465 ?
O Rb1 O2 66.52(6) . 3_465 ?
O1 Rb1 O2 47.56(5) 2_565 3_465 ?
O1 Rb1 O2 114.01(6) 2_665 3_465 ?
O1 Rb1 O2 125.67(6) . 2_665 ?
O1 Rb1 O2 105.27(6) 1_556 2_665 ?
O Rb1 O2 66.52(6) . 2_665 ?
O1 Rb1 O2 114.01(6) 2_565 2_665 ?
O1 Rb1 O2 47.56(5) 2_665 2_665 ?
O2 Rb1 O2 66.49(6) 3_465 2_665 ?
O1 Rb1 O 175.05(9) . 1_556 ?
O1 Rb1 O 67.51(8) 1_556 1_556 ?
O Rb1 O 102.40(8) . 1_556 ?
O1 Rb1 O 84.29(7) 2_565 1_556 ?
O1 Rb1 O 84.29(7) 2_665 1_556 ?
O2 Rb1 O 50.75(5) 3_465 1_556 ?
O2 Rb1 O 50.75(5) 2_665 1_556 ?
O1 Rb1 F 74.62(7) . 1_556 ?
O1 Rb1 F 42.82(7) 1_556 1_556 ?
O Rb1 F 147.27(7) . 1_556 ?
O1 Rb1 F 98.99(5) 2_565 1_556 ?
O1 Rb1 F 98.99(5) 2_665 1_556 ?
O2 Rb1 F 137.11(4) 3_465 1_556 ?
O2 Rb1 F 137.11(4) 2_665 1_556 ?
O Rb1 F 110.33(7) 1_556 1_556 ?
O1 Rb1 P 107.36(4) . 2_565 ?
O1 Rb1 P 106.01(4) 1_556 2_565 ?
O Rb1 P 69.17(3) . 2_565 ?
O1 Rb1 P 24.16(4) 2_565 2_565 ?
O1 Rb1 P 137.01(5) 2_665 2_565 ?
O2 Rb1 P 24.51(3) 3_465 2_565 ?
O2 Rb1 P 90.21(4) 2_665 2_565 ?
O Rb1 P 70.28(3) 1_556 2_565 ?
F Rb1 P 121.882(18) 1_556 2_565 ?
O1 Rb1 P 107.36(4) . 2_665 ?
O1 Rb1 P 106.01(4) 1_556 2_665 ?
O Rb1 P 69.17(3) . 2_665 ?
O1 Rb1 P 137.01(5) 2_565 2_665 ?
O1 Rb1 P 24.16(4) 2_665 2_665 ?
O2 Rb1 P 90.21(4) 3_465 2_665 ?
O2 Rb1 P 24.51(3) 2_665 2_665 ?
O Rb1 P 70.28(3) 1_556 2_665 ?
F Rb1 P 121.882(18) 1_556 2_665 ?
P Rb1 P 112.84(3) 2_565 2_665 ?
O1 Rb1 Na 112.94(7) . . ?
O1 Rb1 Na 129.62(7) 1_556 . ?
O Rb1 Na 40.29(6) . . ?
O1 Rb1 Na 80.72(4) 2_565 . ?
O1 Rb1 Na 80.72(4) 2_665 . ?
O2 Rb1 Na 38.80(4) 3_465 . ?
O2 Rb1 Na 38.80(4) 2_665 . ?
O Rb1 Na 62.11(6) 1_556 . ?
F Rb1 Na 172.44(5) 1_556 . ?
P Rb1 Na 56.964(15) 2_565 . ?
P Rb1 Na 56.964(15) 2_665 . ?
O1 P O2 114.70(11) . 4_655 ?
O1 P O2 114.70(11) . . ?
O2 P O2 113.27(17) 4_655 . ?
O1 P F 104.0(2) . . ?
O2 P F 104.25(10) 4_655 . ?
O2 P F 104.25(10) . . ?
O1 P Na 141.88(19) . 1_565 ?
O2 P Na 56.67(8) 4_655 1_565 ?
O2 P Na 56.67(8) . 1_565 ?
F P Na 114.16(10) . 1_565 ?
O1 P Rb1 56.421(14) . 2_564 ?
O2 P Rb1 62.30(8) 4_655 2_564 ?
O2 P Rb1 157.94(10) . 2_564 ?
F P Rb1 97.68(5) . 2_564 ?
Na P Rb1 115.78(3) 1_565 2_564 ?
O1 P Rb1 56.421(14) . 2_664 ?
O2 P Rb1 157.94(10) 4_655 2_664 ?
O2 P Rb1 62.30(8) . 2_664 ?
F P Rb1 97.68(5) . 2_664 ?
Na P Rb1 115.78(3) 1_565 2_664 ?
Rb1 P Rb1 112.84(3) 2_564 2_664 ?
O1 P Rb1 40.36(18) . . ?
O2 P Rb1 94.98(9) 4_655 . ?
O2 P Rb1 94.98(9) . . ?
F P Rb1 144.31(9) . . ?
Na P Rb1 101.53(5) 1_565 . ?
Rb1 P Rb1 65.060(16) 2_564 . ?
Rb1 P Rb1 65.060(15) 2_664 . ?
O1 P Rb1 38.77(18) . 1_554 ?
O2 P Rb1 123.35(8) 4_655 1_554 ?
O2 P Rb1 123.35(8) . 1_554 ?
F P Rb1 65.19(9) . 1_554 ?
Na P Rb1 179.35(5) 1_565 1_554 ?
Rb1 P Rb1 64.465(15) 2_564 1_554 ?
Rb1 P Rb1 64.465(15) 2_664 1_554 ?
Rb1 P Rb1 79.12(2) . 1_554 ?
O2 Na O2 97.56(11) 2_665 3_465 ?
O2 Na O 92.45(8) 2_665 . ?
O2 Na O 92.45(8) 3_465 . ?
O2 Na F 92.29(8) 2_665 1_546 ?
O2 Na F 92.29(8) 3_465 1_546 ?
O Na F 172.80(12) . 1_546 ?
O2 Na O2 159.99(7) 2_665 4_645 ?
O2 Na O2 100.77(5) 3_465 4_645 ?
O Na O2 94.69(10) . 4_645 ?
F Na O2 79.09(8) 1_546 4_645 ?
O2 Na O2 100.77(5) 2_665 1_545 ?
O2 Na O2 159.99(8) 3_465 1_545 ?
O Na O2 94.69(10) . 1_545 ?
F Na O2 79.09(8) 1_546 1_545 ?
O2 Na O2 60.05(9) 4_645 1_545 ?
O2 Na P 130.71(5) 2_665 1_545 ?
O2 Na P 130.71(5) 3_465 1_545 ?
O Na P 94.49(9) . 1_545 ?
F Na P 78.31(7) 1_546 1_545 ?
O2 Na P 30.04(4) 4_645 1_545 ?
O2 Na P 30.04(4) 1_545 1_545 ?
O2 Na Rb1 59.28(6) 2_665 . ?
O2 Na Rb1 59.28(6) 3_465 . ?
O Na Rb1 54.55(8) . . ?
F Na Rb1 132.66(8) 1_546 . ?
O2 Na Rb1 138.55(6) 4_645 . ?
O2 Na Rb1 138.55(6) 1_545 . ?
P Na Rb1 149.04(6) 1_545 . ?
O2 Na Na 36.55(5) 2_665 2_655 ?
O2 Na Na 109.89(6) 3_465 2_655 ?
O Na Na 124.62(5) . 2_655 ?
F Na Na 58.39(4) 1_546 2_655 ?
O2 Na Na 127.27(8) 4_645 2_655 ?
O2 Na Na 81.07(6) 1_545 2_655 ?
P Na Na 105.65(5) 1_545 2_655 ?
Rb1 Na Na 94.18(4) . 2_655 ?
O2 Na Na 109.89(6) 2_665 2 ?
O2 Na Na 36.55(5) 3_465 2 ?
O Na Na 124.62(5) . 2 ?
F Na Na 58.39(4) 1_546 2 ?
O2 Na Na 81.07(6) 4_645 2 ?
O2 Na Na 127.27(8) 1_545 2 ?
P Na Na 105.65(5) 1_545 2 ?
Rb1 Na Na 94.18(4) . 2 ?
Na Na Na 98.96(2) 2_655 2 ?
O2 Na Na 162.09(9) 2_665 2_554 ?
O2 Na Na 78.93(6) 3_465 2_554 ?
O Na Na 70.32(5) . 2_554 ?
F Na Na 105.33(6) 1_546 2_554 ?
O2 Na Na 33.72(5) 4_645 2_554 ?
O2 Na Na 85.93(6) 1_545 2_554 ?
P Na Na 58.16(3) 1_545 2_554 ?
Rb1 Na Na 104.91(5) . 2_554 ?
Na Na Na 160.79(8) 2_655 2_554 ?
Na Na Na 77.794(19) 2 2_554 ?
O2 Na H 88.0(10) 2_665 . ?
O2 Na H 110.3(6) 3_465 . ?
O Na H 18.0(6) . . ?
F Na H 157.2(6) 1_546 . ?
O2 Na H 93.1(10) 4_645 . ?
O2 Na H 78.4(6) 1_545 . ?
P Na H 84.3(9) 1_545 . ?
Rb1 Na H 65.9(8) . . ?
Na Na H 113.7(9) 2_655 . ?
Na Na H 142.1(6) 2 . ?
Na Na H 77.0(10) 2_554 . ?
P O1 Rb1 120.1(2) . . ?
P O1 Na1 122.5(2) . 1_554 ?
Rb1 O1 Na1 117.44(8) . 1_554 ?
P O1 Rb1 122.5(2) . 1_554 ?
Rb1 O1 Rb1 117.44(8) . 1_554 ?
Na1 O1 Rb1 0.00(2) 1_554 1_554 ?
P O1 Rb1 99.41(4) . 2_564 ?
Rb1 O1 Rb1 85.28(7) . 2_564 ?
Na1 O1 Rb1 84.98(7) 1_554 2_564 ?
Rb1 O1 Rb1 84.98(7) 1_554 2_564 ?
P O1 Rb1 99.41(4) . 2_664 ?
Rb1 O1 Rb1 85.28(7) . 2_664 ?
Na1 O1 Rb1 84.98(7) 1_554 2_664 ?
Rb1 O1 Rb1 84.98(7) 1_554 2_664 ?
Rb1 O1 Rb1 161.17(9) 2_564 2_664 ?
P F Na 144.15(14) . 1_564 ?
P F Rb1 90.75(10) . 1_554 ?
Na F Rb1 125.10(9) 1_564 1_554 ?
P O2 Na 129.17(13) . 2_664 ?
P O2 Na 93.29(9) . 1_565 ?
Na O2 Na 109.73(8) 2_664 1_565 ?
P O2 Rb1 93.19(9) . 2_664 ?
Na O2 Rb1 81.92(6) 2_664 2_664 ?
Na O2 Rb1 157.98(9) 1_565 2_664 ?
Na O Rb1 85.17(10) . . ?
Na O Rb1 172.43(13) . 1_554 ?
Rb1 O Rb1 102.40(8) . 1_554 ?
Na O H 101(3) . . ?
Rb1 O H 125(3) . . ?
Rb1 O H 75(3) 1_554 . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.084
