# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2332905'
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F K Mn O4 P'
_chemical_formula_weight         208.01

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   4.7884(2)
_cell_length_b                   9.0172(4)
_cell_length_c                   9.5801(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     413.65(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.340
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.508
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4016
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1001
_reflns_number_gt                990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_max     0.997
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.9000P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1001
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.262
_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
Mn1 Mn 0.49389(14) 0.44862(6) 0.39891(6) 0.00353(19) Uani 1 1 d . . . . .
K1 K 0.5139(2) 0.73805(10) 0.67861(9) 0.0085(2) Uani 1 1 d . . . . .
P1 P 0.4536(2) 0.08916(11) 0.40721(11) 0.0032(2) Uani 1 1 d . . . . .
F1 F 0.5292(6) 0.6487(3) 0.4218(3) 0.0086(5) Uani 1 1 d . . . . .
O2 O 0.1302(6) 0.0797(3) 0.4146(3) 0.0048(6) Uani 1 1 d . . . . .
O3 O 0.5683(6) 0.0516(3) 0.5519(3) 0.0057(6) Uani 1 1 d . . . . .
O4 O 0.5568(6) -0.0233(3) 0.2981(3) 0.0059(6) Uani 1 1 d . . . . .
O5 O 0.5377(6) 0.2451(3) 0.3589(3) 0.0066(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
Mn1 F1 1.825(2) . ?
Mn1 O5 1.887(3) . ?
Mn1 O2 1.919(3) 4_556 ?
Mn1 O4 1.919(3) 3_655 ?
Mn1 O3 2.092(3) 4_456 ?
Mn1 P1 2.9003(12) 4_556 ?
Mn1 K1 3.5838(11) 2_664 ?
Mn1 K1 3.6330(11) 2_564 ?
Mn1 K1 3.7172(11) 4_466 ?
Mn1 K1 3.7417(10) . ?
Mn1 K1 3.8384(11) 4_566 ?
K1 F1 2.590(3) . ?
K1 F1 2.712(3) 4_466 ?
K1 O5 2.760(3) 2_665 ?
K1 F1 2.839(3) 4_566 ?
K1 O2 2.879(3) 2_565 ?
K1 O4 2.931(3) 4_456 ?
K1 O2 3.053(3) 4_556 ?
K1 O3 3.088(3) 1_565 ?
K1 O3 3.106(3) 3_656 ?
K1 O5 3.160(3) 2_565 ?
K1 O4 3.249(3) 4_556 ?
K1 P1 3.4977(13) 2_565 ?
P1 O3 1.529(3) . ?
P1 O5 1.534(3) . ?
P1 O4 1.538(3) . ?
P1 O2 1.552(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
F1 Mn1 O5 167.34(14) . . ?
F1 Mn1 O2 89.32(12) . 4_556 ?
O5 Mn1 O2 91.23(13) . 4_556 ?
F1 Mn1 O4 89.98(12) . 3_655 ?
O5 Mn1 O4 86.72(13) . 3_655 ?
O2 Mn1 O4 167.37(13) 4_556 3_655 ?
F1 Mn1 O3 93.67(13) . 4_456 ?
O5 Mn1 O3 98.82(13) . 4_456 ?
O2 Mn1 O3 96.98(12) 4_556 4_456 ?
O4 Mn1 O3 95.66(12) 3_655 4_456 ?
F1 Mn1 P1 88.20(9) . 4_556 ?
O5 Mn1 P1 86.06(10) . 4_556 ?
O2 Mn1 P1 29.54(9) 4_556 4_556 ?
O4 Mn1 P1 137.83(10) 3_655 4_556 ?
O3 Mn1 P1 126.51(8) 4_456 4_556 ?
F1 Mn1 K1 118.31(9) . 2_664 ?
O5 Mn1 K1 49.49(9) . 2_664 ?
O2 Mn1 K1 105.18(9) 4_556 2_664 ?
O4 Mn1 K1 64.29(10) 3_655 2_664 ?
O3 Mn1 K1 140.64(9) 4_456 2_664 ?
P1 Mn1 K1 79.79(3) 4_556 2_664 ?
F1 Mn1 K1 126.15(9) . 2_564 ?
O5 Mn1 K1 60.38(10) . 2_564 ?
O2 Mn1 K1 134.97(10) 4_556 2_564 ?
O4 Mn1 K1 53.51(9) 3_655 2_564 ?
O3 Mn1 K1 58.57(8) 4_456 2_564 ?
P1 Mn1 K1 145.64(3) 4_556 2_564 ?
K1 Mn1 K1 83.13(2) 2_664 2_564 ?
F1 Mn1 K1 47.94(9) . 4_466 ?
O5 Mn1 K1 140.14(10) . 4_466 ?
O2 Mn1 K1 119.84(9) 4_556 4_466 ?
O4 Mn1 K1 67.98(10) 3_655 4_466 ?
O3 Mn1 K1 56.17(8) 4_456 4_466 ?
P1 Mn1 K1 133.36(3) 4_556 4_466 ?
K1 Mn1 K1 130.24(2) 2_664 4_466 ?
K1 Mn1 K1 79.762(15) 2_564 4_466 ?
F1 Mn1 K1 38.92(8) . . ?
O5 Mn1 K1 145.19(9) . . ?
O2 Mn1 K1 54.38(9) 4_556 . ?
O4 Mn1 K1 127.97(10) 3_655 . ?
O3 Mn1 K1 82.19(9) 4_456 . ?
P1 Mn1 K1 66.67(3) 4_556 . ?
K1 Mn1 K1 137.10(2) 2_664 . ?
K1 Mn1 K1 139.14(2) 2_564 . ?
K1 Mn1 K1 68.21(2) 4_466 . ?
F1 Mn1 K1 40.15(9) . 4_566 ?
O5 Mn1 K1 127.20(10) . 4_566 ?
O2 Mn1 K1 93.30(10) 4_556 4_566 ?
O4 Mn1 K1 78.15(9) 3_655 4_566 ?
O3 Mn1 K1 132.55(9) 4_456 4_566 ?
P1 Mn1 K1 73.62(3) 4_556 4_566 ?
K1 Mn1 K1 78.764(14) 2_664 4_566 ?
K1 Mn1 K1 131.51(2) 2_564 4_566 ?
K1 Mn1 K1 78.64(2) 4_466 4_566 ?
K1 Mn1 K1 66.96(2) . 4_566 ?
F1 K1 F1 78.72(8) . 4_466 ?
F1 K1 O5 126.13(10) . 2_665 ?
F1 K1 O5 150.11(9) 4_466 2_665 ?
F1 K1 F1 76.43(8) . 4_566 ?
F1 K1 F1 119.21(9) 4_466 4_566 ?
O5 K1 F1 61.06(9) 2_665 4_566 ?
F1 K1 O2 158.51(9) . 2_565 ?
F1 K1 O2 81.88(8) 4_466 2_565 ?
O5 K1 O2 70.33(9) 2_665 2_565 ?
F1 K1 O2 105.62(8) 4_566 2_565 ?
F1 K1 O4 83.57(9) . 4_456 ?
F1 K1 O4 68.71(9) 4_466 4_456 ?
O5 K1 O4 124.73(9) 2_665 4_456 ?
F1 K1 O4 155.88(8) 4_566 4_456 ?
O2 K1 O4 97.95(8) 2_565 4_456 ?
F1 K1 O2 54.88(8) . 4_556 ?
F1 K1 O2 113.95(8) 4_466 4_556 ?
O5 K1 O2 95.33(9) 2_665 4_556 ?
F1 K1 O2 94.58(8) 4_566 4_556 ?
O2 K1 O2 144.03(8) 2_565 4_556 ?
O4 K1 O2 62.51(8) 4_456 4_556 ?
F1 K1 O3 84.78(8) . 1_565 ?
F1 K1 O3 65.66(8) 4_466 1_565 ?
O5 K1 O3 97.47(9) 2_665 1_565 ?
F1 K1 O3 57.58(8) 4_566 1_565 ?
O2 K1 O3 78.85(8) 2_565 1_565 ?
O4 K1 O3 134.26(9) 4_456 1_565 ?
O2 K1 O3 136.79(8) 4_556 1_565 ?
F1 K1 O3 128.66(8) . 3_656 ?
F1 K1 O3 112.99(8) 4_466 3_656 ?
O5 K1 O3 66.93(8) 2_665 3_656 ?
F1 K1 O3 125.92(8) 4_566 3_656 ?
O2 K1 O3 68.02(8) 2_565 3_656 ?
O4 K1 O3 58.97(8) 4_456 3_656 ?
O2 K1 O3 76.01(8) 4_556 3_656 ?
O3 K1 O3 146.42(8) 1_565 3_656 ?
F1 K1 O5 123.92(9) . 2_565 ?
F1 K1 O5 57.36(7) 4_466 2_565 ?
O5 K1 O5 107.79(9) 2_665 2_565 ?
F1 K1 O5 153.46(8) 4_566 2_565 ?
O2 K1 O5 48.91(8) 2_565 2_565 ?
O4 K1 O5 50.65(8) 4_456 2_565 ?
O2 K1 O5 110.96(8) 4_556 2_565 ?
O3 K1 O5 103.97(8) 1_565 2_565 ?
O3 K1 O5 57.71(8) 3_656 2_565 ?
F1 K1 O4 81.79(8) . 4_556 ?
F1 K1 O4 158.98(8) 4_466 4_556 ?
O5 K1 O4 50.76(8) 2_665 4_556 ?
F1 K1 O4 62.76(8) 4_566 4_556 ?
O2 K1 O4 118.55(8) 2_565 4_556 ?
O4 K1 O4 101.45(9) 4_456 4_556 ?
O2 K1 O4 46.74(8) 4_556 4_556 ?
O3 K1 O4 120.34(8) 1_565 4_556 ?
O3 K1 O4 73.84(8) 3_656 4_556 ?
O5 K1 O4 131.29(8) 2_565 4_556 ?
F1 K1 P1 138.72(8) . 2_565 ?
F1 K1 P1 60.45(6) 4_466 2_565 ?
O5 K1 P1 94.67(7) 2_665 2_565 ?
F1 K1 P1 127.46(6) 4_566 2_565 ?
O2 K1 P1 25.93(6) 2_565 2_565 ?
O4 K1 P1 76.63(6) 4_456 2_565 ?
O2 K1 P1 135.90(7) 4_556 2_565 ?
O3 K1 P1 83.82(6) 1_565 2_565 ?
O3 K1 P1 68.88(6) 3_656 2_565 ?
O5 K1 P1 26.01(6) 2_565 2_565 ?
O4 K1 P1 137.26(6) 4_556 2_565 ?
O3 P1 O5 112.47(17) . . ?
O3 P1 O4 110.78(17) . . ?
O5 P1 O4 108.36(17) . . ?
O3 P1 O2 107.73(17) . . ?
O5 P1 O2 109.02(17) . . ?
O4 P1 O2 108.40(17) . . ?
O3 P1 Mn1 70.49(11) . 4_456 ?
O5 P1 Mn1 120.00(13) . 4_456 ?
O4 P1 Mn1 127.00(13) . 4_456 ?
O2 P1 Mn1 37.54(11) . 4_456 ?
O3 P1 K1 153.66(13) . 2_564 ?
O5 P1 K1 64.59(12) . 2_564 ?
O4 P1 K1 94.23(11) . 2_564 ?
O2 P1 K1 54.18(11) . 2_564 ?
Mn1 P1 K1 88.14(3) 4_456 2_564 ?
O3 P1 K1 112.45(12) . 2_664 ?
O5 P1 K1 41.89(12) . 2_664 ?
O4 P1 K1 69.78(12) . 2_664 ?
O2 P1 K1 137.45(12) . 2_664 ?
Mn1 P1 K1 161.87(4) 4_456 2_664 ?
K1 P1 K1 83.28(3) 2_564 2_664 ?
O3 P1 K1 103.19(12) . 4_456 ?
O5 P1 K1 144.06(12) . 4_456 ?
O4 P1 K1 60.55(12) . 4_456 ?
O2 P1 K1 53.25(12) . 4_456 ?
Mn1 P1 K1 67.57(3) 4_456 4_456 ?
K1 P1 K1 81.52(2) 2_564 4_456 ?
K1 P1 K1 126.37(3) 2_664 4_456 ?
Mn1 F1 K1 114.79(11) . . ?
Mn1 F1 K1 114.13(13) . 4_566 ?
K1 F1 K1 104.13(10) . 4_566 ?
Mn1 F1 K1 103.55(12) . 4_466 ?
K1 F1 K1 100.68(9) . 4_466 ?
K1 F1 K1 119.21(9) 4_566 4_466 ?
P1 O2 Mn1 112.92(17) . 4_456 ?
P1 O2 K1 99.89(14) . 2_564 ?
Mn1 O2 K1 136.52(14) 4_456 2_564 ?
P1 O2 K1 102.71(15) . 4_456 ?
Mn1 O2 K1 94.89(11) 4_456 4_456 ?
K1 O2 K1 105.19(9) 2_564 4_456 ?
P1 O3 Mn1 123.68(17) . 4_556 ?
P1 O3 K1 121.94(16) . 1_545 ?
Mn1 O3 K1 89.58(10) 4_556 1_545 ?
P1 O3 K1 126.03(16) . 3_646 ?
Mn1 O3 K1 86.36(10) 4_556 3_646 ?
K1 O3 K1 99.09(8) 1_545 3_646 ?
P1 O4 Mn1 135.62(18) . 3_645 ?
P1 O4 K1 128.59(15) . 4_556 ?
Mn1 O4 K1 94.71(11) 3_645 4_556 ?
P1 O4 K1 95.11(14) . 4_456 ?
Mn1 O4 K1 83.56(10) 3_645 4_456 ?
K1 O4 K1 101.45(9) 4_556 4_456 ?
P1 O5 Mn1 143.3(2) . . ?
P1 O5 K1 116.33(16) . 2_664 ?
Mn1 O5 K1 99.21(12) . 2_664 ?
P1 O5 K1 89.40(13) . 2_564 ?
Mn1 O5 K1 88.35(11) . 2_564 ?
K1 O5 K1 107.79(9) 2_664 2_564 ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.164

