# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2419363'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Wuhan Textile University
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Cd F N O3'
_chemical_formula_sum            'C6 H6 Cd F N O3'
_chemical_formula_weight         271.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2128(13)
_cell_length_b                   4.2589(7)
_cell_length_c                   10.7400(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.506(4)
_cell_angle_gamma                90
_cell_volume                     383.44(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13323
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         3.803
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1528
_reflns_number_total             1574
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0524
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(6)
 0.11(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C5(H5), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.90229(2) 0.47080(16) 0.57407(2) 0.01945(12) Uani 1 1 d . . . . .
F1 F 0.9490(3) -0.0280(17) 0.5542(2) 0.0292(5) Uani 1 1 d . . . . .
O1 O 0.6651(3) 0.5259(11) 0.2120(3) 0.0310(11) Uani 1 1 d . . . . .
O3 O 0.6538(4) 0.485(3) 0.4155(3) 0.0402(10) Uani 1 1 d . . . . .
O2 O 1.1379(4) 0.5241(13) 0.7661(4) 0.0310(13) Uani 1 1 d . . . . .
H2A H 1.191454 0.355133 0.779238 0.047 Uiso 1 1 d R U . . .
H2B H 1.195577 0.661740 0.750985 0.047 Uiso 1 1 d R U . . .
C3 C 0.3726(6) 0.8541(14) 0.1053(5) 0.0303(12) Uani 1 1 d . . . . .
H3 H 0.423704 0.832863 0.047131 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2285(5) 1.010(2) 0.0625(5) 0.0347(14) Uani 1 1 d . . . . .
H2 H 0.182728 1.100455 -0.023930 0.042 Uiso 1 1 calc R U . . .
N1 N 0.2169(5) 0.9111(13) 0.2767(4) 0.0255(15) Uani 1 1 d . . . . .
C4 C 0.4398(5) 0.7302(13) 0.2362(5) 0.0247(10) Uani 1 1 d . . . . .
C5 C 0.3585(5) 0.7644(13) 0.3190(5) 0.0249(10) Uani 1 1 d . . . . .
H5 H 0.403723 0.682690 0.407196 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1540(5) 1.0282(15) 0.1490(5) 0.0304(17) Uani 1 1 d . . . . .
H1 H 0.055039 1.126450 0.117984 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5993(5) 0.5668(12) 0.2917(5) 0.0261(11) 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
Cd1 F1 2.195(7) . ?
Cd1 F1 2.311(2) 2_756 ?
Cd1 F1 2.205(7) 1_565 ?
Cd1 O3 2.216(3) . ?
Cd1 O2 2.303(3) . ?
Cd1 N1 2.302(4) 2_646 ?
O1 C6 1.249(6) . ?
O3 C6 1.260(6) . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8504 . ?
C3 H3 0.9300 . ?
C3 C2 1.381(7) . ?
C3 C4 1.384(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.367(7) . ?
N1 C5 1.344(7) . ?
N1 C1 1.344(6) . ?
C4 C5 1.387(7) . ?
C4 C6 1.507(6) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?

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 Cd1 F1 150.83(12) . 1_565 ?
F1 Cd1 F1 75.86(15) . 2_756 ?
F1 Cd1 F1 75.67(15) 1_565 2_756 ?
F1 Cd1 O3 94.5(3) 1_565 . ?
F1 Cd1 O3 97.7(3) . . ?
F1 Cd1 O2 91.86(15) . . ?
F1 Cd1 O2 80.89(16) 1_565 . ?
F1 Cd1 N1 110.05(17) 1_565 2_646 ?
F1 Cd1 N1 97.48(17) . 2_646 ?
O3 Cd1 F1 102.74(11) . 2_756 ?
O3 Cd1 O2 167.2(2) . . ?
O3 Cd1 N1 84.21(14) . 2_646 ?
O2 Cd1 F1 87.82(11) . 2_756 ?
N1 Cd1 F1 170.85(19) 2_646 2_756 ?
N1 Cd1 O2 86.12(14) 2_646 . ?
Cd1 F1 Cd1 150.83(12) . 1_545 ?
Cd1 F1 Cd1 104.1(2) 1_545 2_746 ?
Cd1 F1 Cd1 104.4(2) . 2_746 ?
C6 O3 Cd1 130.7(3) . . ?
Cd1 O2 H2A 109.4 . . ?
Cd1 O2 H2B 109.2 . . ?
H2A O2 H2B 104.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.5 . . ?
C5 N1 Cd1 119.5(3) . 2_656 ?
C5 N1 C1 117.7(4) . . ?
C1 N1 Cd1 122.7(3) . 2_656 ?
C3 C4 C5 118.5(5) . . ?
C3 C4 C6 122.0(4) . . ?
C5 C4 C6 119.5(4) . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C2 C1 H1 118.5 . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
O1 C6 O3 126.2(5) . . ?
O1 C6 C4 117.7(4) . . ?
O3 C6 C4 116.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O3 C6 O1 34.8(13) . . . . ?
Cd1 O3 C6 C4 -144.8(7) . . . . ?
Cd1 N1 C5 C4 -177.6(4) 2_656 . . . ?
Cd1 N1 C1 C2 176.1(6) 2_656 . . . ?
C3 C2 C1 N1 2.4(11) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C3 C4 C6 O1 -5.0(7) . . . . ?
C3 C4 C6 O3 174.7(7) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C3 C4 C6 -178.0(6) . . . . ?
C4 C3 C2 C1 -2.0(10) . . . . ?
C5 N1 C1 C2 -1.3(9) . . . . ?
C5 C4 C6 O1 176.4(5) . . . . ?
C5 C4 C6 O3 -4.0(8) . . . . ?
C1 N1 C5 C4 -0.2(8) . . . . ?
C6 C4 C5 N1 179.1(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(6)
2 0.11(6)

