# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 2268674'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F Hg3 N O5'
_chemical_formula_sum            'F Hg3 N O5'
_chemical_formula_weight         714.78
_chemical_melting_point          ?
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'
Hg Hg -2.3894 9.2266 '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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.5474(10)
_cell_length_b                   10.9903(14)
_cell_length_c                   6.9906(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     579.86(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.613
_cell_measurement_theta_min      3.454
_shelx_estimated_absorpt_T_max   0.047
_shelx_estimated_absorpt_T_min   0.030
_exptl_absorpt_coefficient_mu    79.215
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.2473
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.3315.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    8.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.654
_diffrn_reflns_theta_min         3.454
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                773
_reflns_number_total             857
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       0.00251(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         857
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.068
_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)+(0.0179P)²+0.5122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-O2 = N1-O4
 1.25 with sigma of 0.02
 N1-O3
 1.24 with sigma of 0.02
 N1-O2 \\sim N1-O3 \\sim N1-O4
 with sigma of 0.02
 O2-O3 \\sim O3-O4 \\sim O4-O2
 with sigma of 0.04
2. Restrained planarity
 N1, O2, O3, O4
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 N1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.5) O2(0.5) O3(0.5) O4(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Hg1 Hg 0.36766(4) 0.2500 0.63187(4) 0.01051(12) Uani 1 2 d S T P . .
Hg2 Hg 0.27018(4) 0.50965(2) 0.38329(3) 0.01248(11) Uani 1 1 d . . . . .
O1 O 0.3659(6) 0.4430(4) 0.6378(5) 0.0109(10) Uani 1 1 d . . . . .
F1 F 0.1745(7) 0.2500 0.9015(8) 0.0196(13) Uani 1 2 d S T P . .
N1 N 0.4557(10) 0.2488(12) 1.1280(9) 0.0152(16) Uani 0.5 1 d D U P A -1
O2 O 0.4793(16) 0.1372(9) 1.1020(18) 0.028(3) Uani 0.5 1 d D U P A -1
O3 O 0.5201(16) 0.3243(11) 1.0139(15) 0.029(3) Uani 0.5 1 d D U P A -1
O4 O 0.3588(13) 0.2839(8) 1.2629(12) 0.029(3) Uani 0.5 1 d D U P A -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.01090(18) 0.00561(19) 0.0150(2) 0.000 0.00217(12) 0.000
Hg2 0.01585(16) 0.01079(17) 0.01080(17) 0.00289(9) -0.00243(9) 0.00147(9)
O1 0.017(2) 0.004(2) 0.011(2) 0.0031(16) 0.0008(18) 0.0050(17)
F1 0.005(2) 0.028(4) 0.025(3) 0.000 0.004(2) 0.000
N1 0.012(4) 0.018(4) 0.015(3) 0.000(5) -0.006(3) -0.003(6)
O2 0.020(6) 0.017(5) 0.047(7) -0.006(4) -0.012(5) 0.002(4)
O3 0.027(6) 0.034(6) 0.026(5) 0.009(4) -0.004(4) -0.016(5)
O4 0.035(5) 0.030(8) 0.021(4) 0.004(4) 0.000(4) 0.009(4)

_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
Hg1 Hg1 0.0000(9) 7_565 ?
Hg1 Hg2 3.3390(4) 8_656 ?
Hg1 Hg2 3.4212(4) 7_565 ?
Hg1 Hg2 3.3390(4) 2_565 ?
Hg1 O1 2.121(5) 7_565 ?
Hg1 O1 2.121(5) . ?
Hg1 F1 2.328(6) 6_657 ?
Hg1 F1 2.383(5) . ?
Hg2 O1 2.055(4) . ?
Hg2 O1 2.067(4) 2_564 ?
O1 Hg1 2.121(5) 7_565 ?
O1 Hg2 2.067(4) 2_565 ?
F1 Hg1 2.328(6) 6_557 ?
F1 Hg1 2.383(5) 7_565 ?
N1 O2 1.253(11) . ?
N1 O3 1.249(10) . ?
N1 O4 1.254(9) . ?

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
Hg1 Hg1 Hg2 0(10) 7_565 8_656 ?
Hg1 Hg1 Hg2 0(10) 7_565 2_565 ?
Hg1 Hg1 Hg2 0(10) 7_565 7_565 ?
Hg1 Hg1 O1 0(10) 7_565 7_565 ?
Hg1 Hg1 O1 0(10) 7_565 . ?
Hg1 Hg1 F1 0(10) 7_565 6_657 ?
Hg1 Hg1 F1 0(10) 7_565 . ?
Hg2 Hg1 Hg2 149.343(12) 2_565 7_565 ?
Hg2 Hg1 Hg2 62.644(9) 8_656 7_565 ?
Hg2 Hg1 Hg2 104.577(15) 2_565 8_656 ?
O1 Hg1 Hg2 36.57(11) . 2_565 ?
O1 Hg1 Hg2 36.57(10) 7_565 8_656 ?
O1 Hg1 Hg2 141.15(11) 7_565 2_565 ?
O1 Hg1 Hg2 34.37(10) 7_565 7_565 ?
O1 Hg1 Hg2 147.41(10) . 7_565 ?
O1 Hg1 Hg2 141.15(11) . 8_656 ?
O1 Hg1 O1 177.7(2) . 7_565 ?
O1 Hg1 F1 90.46(12) . 6_657 ?
O1 Hg1 F1 88.90(11) . . ?
O1 Hg1 F1 88.90(11) 7_565 . ?
O1 Hg1 F1 90.46(12) 7_565 6_657 ?
F1 Hg1 Hg2 52.627(16) . 8_656 ?
F1 Hg1 Hg2 111.27(7) 6_657 2_565 ?
F1 Hg1 Hg2 52.627(16) . 2_565 ?
F1 Hg1 Hg2 99.38(7) 6_657 7_565 ?
F1 Hg1 Hg2 111.27(7) 6_657 8_656 ?
F1 Hg1 Hg2 105.68(7) . 7_565 ?
F1 Hg1 F1 133.47(13) 6_657 . ?
O1 Hg2 O1 169.52(4) . 2_564 ?
Hg1 O1 Hg1 0.00(2) . 7_565 ?
Hg2 O1 Hg1 109.99(19) . 7_565 ?
Hg2 O1 Hg1 105.73(18) 2_565 7_565 ?
Hg2 O1 Hg1 109.99(19) . . ?
Hg2 O1 Hg1 105.73(18) 2_565 . ?
Hg2 O1 Hg2 117.0(2) . 2_565 ?
Hg1 F1 Hg1 122.0(2) 6_557 . ?
Hg1 F1 Hg1 122.0(2) 6_557 7_565 ?
Hg1 F1 Hg1 0.000(16) . 7_565 ?
O2 N1 O4 119.6(11) . . ?
O3 N1 O2 120.2(12) . . ?
O3 N1 O4 120.1(12) . . ?

_shelx_res_file                  
;
    a.res created by SHELXL-2014/7

TITL a_a.res in Pnma
REM Old TITL A in Pnma
REM SHELXT solution in Pnma
REM R1 0.095, Rweak 0.001, Alpha 0.021, Orientation as input
REM Formula found by SHELXT: F Hg
CELL 0.71073 7.5474 10.9903 6.9906 90 90 90
ZERR 4 0.001 0.0014 0.0009 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC F Hg N O
UNIT 4 12 4 20
EQIV $1 +X,0.5-Y,+Z
EQIV $2 0.5-X,0.5+Y,-0.5+Z
EQIV $3 0.5-X,1-Y,-0.5+Z
DFIX 1.25 N1 O2 N1 O4
FLAT N1 O2 O3 O4
RIGU N1 O2 O3 O4
DFIX 1.24 N1 O3
SIMU N1 O2 O3 O4
SADI N1 O2 N1 O3 N1 O4
SADI 0.04 O2 O3 O3 O4 O4 O2

L.S. 99
PLAN  30
SIZE 0.1 0.15 0.13
CONF
FREE Hg2 Hg1_$1
FREE Hg2 Hg1
FREE Hg2 Hg1_$2
FREE Hg2 Hg1_$3
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\A.hkl">
REM </olex2.extras>

WGHT    0.017900    0.512200
EXTI    0.002515
FVAR       0.16350
HG1   2    0.367660    0.250000    0.631871    10.50000    0.01090    0.00561 =
         0.01503    0.00000    0.00217    0.00000
HG2   2    0.270180    0.509654    0.383289    11.00000    0.01585    0.01079 =
         0.01080    0.00289   -0.00243    0.00147
O1    4    0.365942    0.442963    0.637790    11.00000    0.01711    0.00422 =
         0.01143    0.00313    0.00079    0.00505
F1    1    0.174502    0.250000    0.901512    10.50000    0.00498    0.02849 =
         0.02533    0.00000    0.00446    0.00000
PART -1
N1    3    0.455651    0.248807    1.127975    10.50000    0.01180    0.01828 =
         0.01547   -0.00009   -0.00608   -0.00348
O2    4    0.479280    0.137182    1.101988    10.50000    0.02007    0.01715 =
         0.04738   -0.00595   -0.01234    0.00223
O3    4    0.520054    0.324335    1.013949    10.50000    0.02708    0.03371 =
         0.02590    0.00879   -0.00401   -0.01613
O4    4    0.358813    0.283917    1.262890    10.50000    0.03545    0.02990 =
         0.02101    0.00363   -0.00002    0.00862
HKLF 4

REM  a_a.res in Pnma
REM R1 =  0.0237 for     773 Fo > 4sig(Fo)  and  0.0290 for all     857 data
REM     68 parameters refined using     46 restraints

END

WGHT      0.0179      0.5122

REM Highest difference peak  1.620,  deepest hole -1.612,  1-sigma level  0.393
Q1    1   0.3760  0.5391  0.4386  11.00000  0.05    1.62
Q2    1   0.1873  0.5033  0.3316  11.00000  0.05    1.62
Q3    1   0.4760  0.2843  0.5893  11.00000  0.05    1.58
Q4    1   0.1780  0.5037  0.4458  11.00000  0.05    1.50
Q5    1   0.2808  0.6211  0.3813  11.00000  0.05    1.46
Q6    1   0.2890  0.2500  0.5811  10.50000  0.05    1.39
Q7    1   0.3793  0.5336  0.3192  11.00000  0.05    1.33
Q8    1   0.2469  0.4262  0.7438  11.00000  0.05    1.28
Q9    1   0.3451  0.5085  0.6960  11.00000  0.05    1.27
Q10   1   0.2852  0.2500  0.6831  10.50000  0.05    1.24
Q11   1   0.2822  0.4518  0.2382  11.00000  0.05    1.23
Q12   1   0.5529  0.1054  1.1186  11.00000  0.05    1.17
Q13   1   0.5465  0.3663  0.6388  11.00000  0.05    1.13
Q14   1   0.3969  0.4831  0.4324  11.00000  0.05    1.08
Q15   1   0.3714  0.1882  0.4924  11.00000  0.05    1.07
Q16   1   0.1433  0.5635  0.4206  11.00000  0.05    1.06
Q17   1   0.4682  0.1258  1.2008  11.00000  0.05    1.05
Q18   1   0.2609  0.3358  1.2045  11.00000  0.05    1.05
Q19   1   0.1184  0.4794  0.5639  11.00000  0.05    1.05
Q20   1   0.3773  0.2500  0.7975  10.50000  0.05    1.05
Q21   1   0.2424  0.4017  0.3815  11.00000  0.05    1.04
Q22   1   0.2347  0.2500  1.2654  10.50000  0.05    1.03
Q23   1   0.3734  0.3095  0.7692  11.00000  0.05    1.00
Q24   1   0.3707  0.4750  0.3425  11.00000  0.05    0.98
Q25   1   0.7175  0.2940  1.0361  11.00000  0.05    0.98
Q26   1   0.2989  0.3632  0.6313  11.00000  0.05    0.97
Q27   1   0.3832  0.0629  1.0687  11.00000  0.05    0.96
Q28   1   0.5560  0.2500  1.0449  10.50000  0.05    0.95
Q29   1   0.4460  0.2927  1.2708  11.00000  0.05    0.94
Q30   1   0.3942  0.3616  0.6234  11.00000  0.05    0.94
;
_shelx_res_checksum              92556
_olex2_submission_special_instructions 'No special instructions were received'
