# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_SZ-7
_database_code_depnum_ccdc_archive 'CCDC 2082185'
loop_
_audit_author_name
_audit_author_address
'Jiarong Zhang'
;University Of Science And Technology Of China
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            SZ-7
_chemical_melting_point          N/A
_chemical_formula_moiety         '[(CH3)2NH2]2[ZrC6H4(CH2PO3)2F2]'
_chemical_formula_sum            'C12 H2 F2 N2 O6 P2 Zr'
_chemical_formula_weight         461.32

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'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.3254(10)
_cell_length_b                   8.7035(16)
_cell_length_c                   11.343(2)
_cell_angle_alpha                92.747(10)
_cell_angle_beta                 102.575(10)
_cell_angle_gamma                107.729(10)
_cell_volume                     485.05(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2283
_cell_measurement_theta_min      2.905
_cell_measurement_theta_max      28.001

_exptl_crystal_description       schistose
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    0.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  0.863
_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                   ?
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11353
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_av_R_equivalents  0.1129
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2283
_reflns_number_gt                1730
_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       'SMART (Bruker D8-Venture)'
_computing_cell_refinement       'SAINT V7.68A(Bruker D8-Venture)'
_computing_data_reduction        'SAINT V7.68A(Bruker D8-Venture)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  Crystalmaker
_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)+(0.1669P)²+5.3396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2283
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.2953
_refine_ls_wR_factor_gt          0.2750
_refine_ls_goodness_of_fit_ref   1.078
_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_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
P1 P -1.0099(5) -0.3614(3) -0.16386(19) 0.0227(6) Uani 1 1 d . . . . .
O3 O -0.9282(18) -0.1985(9) -0.2093(7) 0.0417(19) Uani 1 1 d . . . . .
O2 O -0.7778(16) -0.3870(11) -0.0756(8) 0.048(2) Uani 1 1 d . . . . .
O1 O -1.2488(16) -0.3793(11) -0.1038(8) 0.047(2) Uani 1 1 d . . . . .
C6 C -1.112(3) -0.5231(16) -0.2851(10) 0.048(3) Uani 1 1 d . . . . .
H6A H -0.950307 -0.528950 -0.308683 0.057 Uiso 1 1 calc R U . . .
H6B H -1.189012 -0.624129 -0.253861 0.057 Uiso 1 1 calc R U . . .
F1 F -0.6678(13) -0.6862(8) -0.1312(5) 0.0399(15) Uani 1 1 d . . . . .
Zr Zr -0.500000 -0.500000 0.000000 0.0192(4) Uani 1 2 d S . P . .
C5 C -1.776(3) -0.6029(16) -0.5207(11) 0.049(3) Uani 1 1 d . . . . .
C4 C -1.312(3) -0.5127(19) -0.3968(12) 0.054(3) Uani 1 1 d . . . . .
C3 C -1.579(3) -0.6108(19) -0.4165(12) 0.057(4) Uani 1 1 d . . . . .
C2 C -0.605(5) 0.023(3) 0.3353(17) 0.102(7) Uani 1 1 d . . . . .
C1 C -0.725(3) -0.0596(17) 0.1112(14) 0.061(4) Uani 1 1 d . . . . .
N1 N -0.615(2) 0.0773(13) 0.2113(10) 0.050(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
P1 O2 1.493(8) . ?
P1 O3 1.502(8) . ?
P1 O1 1.541(8) . ?
P1 C6 1.785(11) . ?
O2 Zr 2.075(8) . ?
O1 Zr 2.056(8) 1_455 ?
C6 C4 1.494(17) . ?
F1 Zr 1.987(6) . ?
C5 C3 1.419(17) . ?
C5 C4 1.45(2) 2_244 ?
C4 C3 1.38(2) . ?
C2 N1 1.50(2) . ?
C1 N1 1.486(17) . ?

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 P1 O3 111.7(5) . . ?
O2 P1 O1 109.7(5) . . ?
O3 P1 O1 110.6(5) . . ?
O2 P1 C6 105.2(5) . . ?
O3 P1 C6 111.3(6) . . ?
O1 P1 C6 108.3(6) . . ?
P1 O2 Zr 158.3(5) . . ?
P1 O1 Zr 150.8(6) . 1_455 ?
C4 C6 P1 116.8(9) . . ?
F1 Zr F1 180.0(3) . 2_445 ?
F1 Zr O1 89.8(3) . 2_345 ?
F1 Zr O1 90.2(3) 2_445 2_345 ?
F1 Zr O1 90.2(3) . 1_655 ?
F1 Zr O1 89.8(3) 2_445 1_655 ?
O1 Zr O1 180.0 2_345 1_655 ?
F1 Zr O2 88.6(3) . 2_445 ?
F1 Zr O2 91.4(3) 2_445 2_445 ?
O1 Zr O2 88.6(4) 2_345 2_445 ?
O1 Zr O2 91.4(4) 1_655 2_445 ?
F1 Zr O2 91.4(3) . . ?
F1 Zr O2 88.6(3) 2_445 . ?
O1 Zr O2 91.4(4) 2_345 . ?
O1 Zr O2 88.6(4) 1_655 . ?
O2 Zr O2 180.0 2_445 . ?
C3 C5 C4 117.8(14) . 2_244 ?
C3 C4 C5 121.8(12) . 2_244 ?
C3 C4 C6 118.7(14) . . ?
C5 C4 C6 119.4(14) 2_244 . ?
C4 C3 C5 120.3(15) . . ?
C1 N1 C2 113.2(13) . . ?

_refine_diff_density_max         2.892
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.271



