# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_SZ-8
_database_code_depnum_ccdc_archive 'CCDC 2168018'
loop_
_audit_author_name
_audit_author_address
'Jiarong Zhang'
;University Of Science And Technology Of China
China
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-08-24 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          N/A
_chemical_formula_moiety         K2ZrF2[CH2(PO3)2]
_chemical_formula_sum            'C2 F4 K4 N0 O12 P4 Zr2'
_chemical_formula_weight         754.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.167(4)
_cell_length_b                   4.7846(14)
_cell_length_c                   14.094(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.147(16)
_cell_angle_gamma                90
_cell_volume                     887.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    632
_cell_measurement_theta_min      2.891
_cell_measurement_theta_max      28.588

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   0.831
_exptl_transmission_factor_max   0.950
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4698
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.891
_diffrn_reflns_theta_max         28.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             1058
_reflns_number_gt                632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1000P)²] 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_number_reflns         1058
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_restrained_S_all      0.801
_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
Zr1 Zr 0.500000 -1.000000 0.500000 0.0153(3) Uani 1 2 d S . P . .
K1 K 0.72313(19) -1.5844(4) 0.62647(15) 0.0286(5) Uani 1 1 d . . . . .
P1 P 0.56718(18) -1.4929(4) 0.34342(14) 0.0170(5) Uani 1 1 d . . . . .
F1 F 0.6333(4) -1.1479(11) 0.5465(4) 0.0282(13) Uani 1 1 d . . . . .
O3 O 0.5845(5) -1.7152(12) 0.4213(4) 0.0223(14) Uani 1 1 d . . . . .
O2 O 0.4956(5) -1.2708(11) 0.3834(4) 0.0201(13) Uani 1 1 d . . . . .
O1 O 0.6649(5) -1.3790(12) 0.3085(4) 0.0229(14) Uani 1 1 d . . . . .
C1 C 0.500000 -1.679(2) 0.250000 0.016(2) Uani 1 2 d S T P . .


_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
Zr1 F1 1.991(6) 5_636 ?
Zr1 F1 1.991(6) . ?
Zr1 O3 2.092(6) 5_626 ?
Zr1 O3 2.092(6) 1_565 ?
Zr1 O2 2.092(5) 5_636 ?
Zr1 O2 2.092(5) . ?
Zr1 K1 3.944(3) 5_626 ?
Zr1 K1 3.944(3) 1_565 ?
Zr1 K1 4.110(3) 7_626 ?
Zr1 K1 4.110(3) 3_455 ?
K1 F1 2.642(6) . ?
K1 O1 2.698(6) 6_526 ?
K1 O3 2.803(7) 7_616 ?
K1 O1 2.806(7) 7_626 ?
K1 O2 2.963(8) 5_626 ?
K1 O1 3.091(7) 7_616 ?
K1 F1 3.144(6) 1_545 ?
K1 F1 3.308(6) 7_626 ?
K1 P1 3.442(3) 7_616 ?
K1 P1 3.736(3) 6_526 ?
K1 K1 3.978(4) 7_616 ?
P1 O1 1.490(6) . ?
P1 O2 1.535(6) . ?
P1 O3 1.542(6) . ?
P1 C1 1.805(6) . ?

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 Zr1 F1 180.0(3) 5_636 . ?
F1 Zr1 O3 86.1(3) 5_636 5_626 ?
F1 Zr1 O3 93.9(3) . 5_626 ?
F1 Zr1 O3 93.9(3) 5_636 1_565 ?
F1 Zr1 O3 86.1(3) . 1_565 ?
O3 Zr1 O3 180.0(3) 5_626 1_565 ?
F1 Zr1 O2 92.8(2) 5_636 5_636 ?
F1 Zr1 O2 87.2(2) . 5_636 ?
O3 Zr1 O2 89.6(2) 5_626 5_636 ?
O3 Zr1 O2 90.4(2) 1_565 5_636 ?
F1 Zr1 O2 87.2(2) 5_636 . ?
F1 Zr1 O2 92.8(2) . . ?
O3 Zr1 O2 90.4(2) 5_626 . ?
O3 Zr1 O2 89.6(2) 1_565 . ?
O2 Zr1 O2 180.00(18) 5_636 . ?
F1 Zr1 K1 52.16(16) 5_636 5_626 ?
F1 Zr1 K1 127.84(16) . 5_626 ?
O3 Zr1 K1 60.78(18) 5_626 5_626 ?
O3 Zr1 K1 119.22(18) 1_565 5_626 ?
O2 Zr1 K1 132.50(19) 5_636 5_626 ?
O2 Zr1 K1 47.50(19) . 5_626 ?
F1 Zr1 K1 127.84(16) 5_636 1_565 ?
F1 Zr1 K1 52.16(16) . 1_565 ?
O3 Zr1 K1 119.22(18) 5_626 1_565 ?
O3 Zr1 K1 60.78(18) 1_565 1_565 ?
O2 Zr1 K1 47.50(19) 5_636 1_565 ?
O2 Zr1 K1 132.50(19) . 1_565 ?
K1 Zr1 K1 180.00(8) 5_626 1_565 ?
F1 Zr1 K1 127.29(16) 5_636 7_626 ?
F1 Zr1 K1 52.71(16) . 7_626 ?
O3 Zr1 K1 141.26(18) 5_626 7_626 ?
O3 Zr1 K1 38.74(18) 1_565 7_626 ?
O2 Zr1 K1 105.61(19) 5_636 7_626 ?
O2 Zr1 K1 74.39(19) . 7_626 ?
K1 Zr1 K1 120.85(6) 5_626 7_626 ?
K1 Zr1 K1 59.15(6) 1_565 7_626 ?
F1 Zr1 K1 52.71(16) 5_636 3_455 ?
F1 Zr1 K1 127.29(16) . 3_455 ?
O3 Zr1 K1 38.74(18) 5_626 3_455 ?
O3 Zr1 K1 141.26(18) 1_565 3_455 ?
O2 Zr1 K1 74.39(19) 5_636 3_455 ?
O2 Zr1 K1 105.61(19) . 3_455 ?
K1 Zr1 K1 59.15(6) 5_626 3_455 ?
K1 Zr1 K1 120.85(6) 1_565 3_455 ?
K1 Zr1 K1 180.00(3) 7_626 3_455 ?
F1 K1 O1 108.87(19) . 6_526 ?
F1 K1 O3 124.56(18) . 7_616 ?
O1 K1 O3 118.8(2) 6_526 7_616 ?
F1 K1 O1 75.09(18) . 7_626 ?
O1 K1 O1 84.17(18) 6_526 7_626 ?
O3 K1 O1 82.9(2) 7_616 7_626 ?
F1 K1 O2 74.82(18) . 5_626 ?
O1 K1 O2 74.63(19) 6_526 5_626 ?
O3 K1 O2 142.28(18) 7_616 5_626 ?
O1 K1 O2 134.75(18) 7_626 5_626 ?
F1 K1 O1 171.99(18) . 7_616 ?
O1 K1 O1 78.88(18) 6_526 7_616 ?
O3 K1 O1 50.13(16) 7_616 7_616 ?
O1 K1 O1 108.4(2) 7_626 7_616 ?
O2 K1 O1 106.10(17) 5_626 7_616 ?
F1 K1 F1 111.3(2) . 1_545 ?
O1 K1 F1 99.96(18) 6_526 1_545 ?
O3 K1 F1 87.49(17) 7_616 1_545 ?
O1 K1 F1 170.41(19) 7_626 1_545 ?
O2 K1 F1 54.83(15) 5_626 1_545 ?
O1 K1 F1 64.40(16) 7_616 1_545 ?
F1 K1 F1 71.21(18) . 7_626 ?
O1 K1 F1 154.2(2) 6_526 7_626 ?
O3 K1 F1 53.50(16) 7_616 7_626 ?
O1 K1 F1 70.78(16) 7_626 7_626 ?
O2 K1 F1 127.84(17) 5_626 7_626 ?
O1 K1 F1 102.78(16) 7_616 7_626 ?
F1 K1 F1 103.92(14) 1_545 7_626 ?
F1 K1 P1 150.29(15) . 7_616 ?
O1 K1 P1 95.01(16) 6_526 7_616 ?
O3 K1 P1 26.11(12) 7_616 7_616 ?
O1 K1 P1 90.51(16) 7_626 7_616 ?
O2 K1 P1 130.17(13) 5_626 7_616 ?
O1 K1 P1 25.65(12) 7_616 7_616 ?
F1 K1 P1 80.54(12) 1_545 7_616 ?
F1 K1 P1 79.58(11) 7_626 7_616 ?
F1 K1 P1 91.25(13) . 6_526 ?
O1 K1 P1 19.39(14) 6_526 6_526 ?
O3 K1 P1 138.13(14) 7_616 6_526 ?
O1 K1 P1 87.04(14) 7_626 6_526 ?
O2 K1 P1 60.78(12) 5_626 6_526 ?
O1 K1 P1 96.11(13) 7_616 6_526 ?
F1 K1 P1 99.73(12) 1_545 6_526 ?
F1 K1 P1 154.41(12) 7_626 6_526 ?
P1 K1 P1 114.21(7) 7_616 6_526 ?
F1 K1 Zr1 83.26(14) . 1_545 ?
O1 K1 Zr1 100.00(16) 6_526 1_545 ?
O3 K1 Zr1 112.81(14) 7_616 1_545 ?
O1 K1 Zr1 158.09(16) 7_626 1_545 ?
O2 K1 Zr1 31.37(11) 5_626 1_545 ?
O1 K1 Zr1 93.55(13) 7_616 1_545 ?
F1 K1 Zr1 30.00(10) 1_545 1_545 ?
F1 K1 Zr1 105.54(11) 7_626 1_545 ?
P1 K1 Zr1 110.36(7) 7_616 1_545 ?
P1 K1 Zr1 90.18(7) 6_526 1_545 ?
F1 K1 K1 91.09(14) . 7_616 ?
O1 K1 K1 152.30(17) 6_526 7_616 ?
O3 K1 K1 58.04(14) 7_616 7_616 ?
O1 K1 K1 120.37(15) 7_626 7_616 ?
O2 K1 K1 93.15(14) 5_626 7_616 ?
O1 K1 K1 80.93(13) 7_616 7_616 ?
F1 K1 K1 53.82(11) 1_545 7_616 ?
F1 K1 K1 50.10(11) 7_626 7_616 ?
P1 K1 K1 73.72(7) 7_616 7_616 ?
P1 K1 K1 152.08(11) 6_526 7_616 ?
Zr1 K1 K1 62.51(7) 1_545 7_616 ?
O1 P1 O2 114.1(4) . . ?
O1 P1 O3 111.8(4) . . ?
O2 P1 O3 107.4(3) . . ?
O1 P1 C1 110.7(3) . . ?
O2 P1 C1 108.2(3) . . ?
O3 P1 C1 104.1(4) . . ?
O1 P1 K1 63.9(3) . 7_616 ?
O2 P1 K1 149.1(2) . 7_616 ?
O3 P1 K1 53.1(3) . 7_616 ?
C1 P1 K1 100.4(3) . 7_616 ?
O1 P1 K1 37.0(2) . 6_525 ?
O2 P1 K1 125.7(2) . 6_525 ?
O3 P1 K1 125.1(3) . 6_525 ?
C1 P1 K1 73.80(11) . 6_525 ?
K1 P1 K1 72.92(7) 7_616 6_525 ?
Zr1 F1 K1 143.7(3) . . ?
Zr1 F1 K1 97.83(19) . 1_565 ?
K1 F1 K1 111.3(2) . 1_565 ?
Zr1 F1 K1 98.68(19) . 7_626 ?
K1 F1 K1 108.79(18) . 7_626 ?
K1 F1 K1 76.08(14) 1_565 7_626 ?
P1 O3 Zr1 139.0(4) . 1_545 ?
P1 O3 K1 100.7(3) . 7_616 ?
Zr1 O3 K1 113.4(2) 1_545 7_616 ?
P1 O2 Zr1 135.2(4) . . ?
P1 O2 K1 115.1(3) . 5_626 ?
Zr1 O2 K1 101.1(2) . 5_626 ?
P1 O1 K1 123.6(4) . 6_525 ?
P1 O1 K1 129.3(3) . 7_626 ?
K1 O1 K1 101.8(2) 6_525 7_626 ?
P1 O1 K1 90.5(3) . 7_616 ?
K1 O1 K1 94.87(19) 6_525 7_616 ?
K1 O1 K1 108.4(2) 7_626 7_616 ?
P1 C1 P1 121.0(6) . 2_655 ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.204



