# Supplementary Information (SI) for ChemComm.
# 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. 
# 
#######################################################################

data_Compound1
_audit_block_doi                 10.5517/ccdc.csd.cc2l0hdj
_database_code_depnum_ccdc_archive 'CCDC 2383757'
loop_
_audit_author_name
_audit_author_address
'Yong Yan'
;Liaocheng University
China
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H4 Cd N2 O6'
_chemical_formula_sum            'C14 H4 Cd N2 O6'
_chemical_formula_weight         408.59
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   21.5322(9)
_cell_length_b                   9.4140(3)
_cell_length_c                   7.3067(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.868(3)
_cell_angle_gamma                90
_cell_volume                     1480.93(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8560
_cell_measurement_temperature    180
_cell_measurement_theta_max      70.49
_cell_measurement_theta_min      4.11
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    12.136
_exptl_absorpt_correction_T_max  0.4445
_exptl_absorpt_correction_T_min  0.1134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 8 0 0.0130
6 -3 10 0.0320
6 -5 0 0.0260
-9 6 -5 0.0580
10 2 3 0.0130
-9 -2 0 0.0290
-8 -1 -4 0.0760
18 4 1 0.0110
10 -9 -5 0.0540

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6916
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.557
_diffrn_reflns_theta_min         4.107
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
 2197 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.818
_reflns_d_resolution_low         10.765
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              24
_reflns_limit_h_min              -26
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              2
_reflns_limit_l_min              -8
_reflns_number_gt                1269
_reflns_number_total             1382
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.031
_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)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_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 0.5000 0.46762(3) 0.2500 0.02470(13) Uani 1 2 d S T P . .
O2 O 0.46837(9) 0.6263(2) 0.4706(3) 0.0290(5) Uani 1 1 d . . . . .
O3 O 0.42246(10) 0.7243(3) 0.7737(3) 0.0381(6) Uani 1 1 d . . . . .
O1 O 0.39427(11) 0.5779(3) 0.1890(3) 0.0370(5) Uani 1 1 d . . . . .
N1 N 0.40790(11) 0.6654(3) 0.4755(4) 0.0287(6) Uani 1 1 d . . . . .
C6 C 0.19535(14) 0.8309(4) 0.6651(5) 0.0308(7) Uani 1 1 d . . . . .
C2 C 0.38711(14) 0.7182(4) 0.6409(5) 0.0313(7) Uani 1 1 d . . . . .
C4 C 0.29831(15) 0.8267(4) 0.8011(5) 0.0397(8) Uani 1 1 d . . . . .
H4 H 0.3254 0.8476 0.9013 0.048 Uiso 1 1 calc R U . . .
C7 C 0.28193(13) 0.7331(4) 0.4951(4) 0.0291(7) Uani 1 1 d . . . . .
C1 C 0.37164(14) 0.6338(4) 0.3234(4) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.23515(16) 0.8618(4) 0.8095(5) 0.0401(8) Uani 1 1 d . . . . .
H5 H 0.2196 0.9072 0.9155 0.048 Uiso 1 1 calc R U . . .
C3 C 0.32107(14) 0.7615(4) 0.6463(5) 0.0319(7) 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 O2 2.308(2) . ?
Cd1 O2 2.318(2) 6_565 ?
Cd1 O2 2.308(2) 2_655 ?
Cd1 O2 2.318(2) 5_666 ?
Cd1 O3 2.468(2) 6_565 ?
Cd1 O3 2.468(2) 5_666 ?
Cd1 O1 2.536(2) . ?
Cd1 O1 2.536(2) 2_655 ?
O2 Cd1 2.318(2) 5_666 ?
O2 N1 1.354(3) . ?
O3 Cd1 2.468(2) 5_666 ?
O3 C2 1.225(4) . ?
O1 C1 1.222(4) . ?
N1 C2 1.388(4) . ?
N1 C1 1.380(4) . ?
C6 C7 1.411(5) 7_566 ?
C6 C1 1.484(4) 7_566 ?
C6 C5 1.380(5) . ?
C2 C3 1.481(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(5) . ?
C4 C3 1.383(5) . ?
C7 C6 1.411(5) 7_566 ?
C7 C7 1.414(6) 7_566 ?
C7 C3 1.405(5) . ?
C1 C6 1.484(4) 7_566 ?
C5 H5 0.9500 . ?

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 Cd1 O2 99.31(11) . 2_655 ?
O2 Cd1 O2 140.92(9) 2_655 5_666 ?
O2 Cd1 O2 73.61(9) . 5_666 ?
O2 Cd1 O2 140.92(9) . 6_565 ?
O2 Cd1 O2 73.61(9) 2_655 6_565 ?
O2 Cd1 O2 135.13(12) 6_565 5_666 ?
O2 Cd1 O3 65.94(8) 5_666 5_666 ?
O2 Cd1 O3 102.58(8) 2_655 5_666 ?
O2 Cd1 O3 81.31(8) 5_666 6_565 ?
O2 Cd1 O3 136.89(8) 2_655 6_565 ?
O2 Cd1 O3 81.31(8) 6_565 5_666 ?
O2 Cd1 O3 65.94(8) 6_565 6_565 ?
O2 Cd1 O3 102.58(8) . 6_565 ?
O2 Cd1 O3 136.89(8) . 5_666 ?
O2 Cd1 O1 83.44(8) . 2_655 ?
O2 Cd1 O1 65.41(8) . . ?
O2 Cd1 O1 75.55(8) 6_565 . ?
O2 Cd1 O1 65.41(8) 2_655 2_655 ?
O2 Cd1 O1 83.44(8) 2_655 . ?
O2 Cd1 O1 124.21(7) 6_565 2_655 ?
O2 Cd1 O1 124.21(7) 5_666 . ?
O2 Cd1 O1 75.55(8) 5_666 2_655 ?
O3 Cd1 O3 85.88(12) 6_565 5_666 ?
O3 Cd1 O1 72.88(9) 5_666 2_655 ?
O3 Cd1 O1 153.39(9) 6_565 2_655 ?
O3 Cd1 O1 72.88(9) 6_565 . ?
O3 Cd1 O1 153.39(9) 5_666 . ?
O1 Cd1 O1 131.64(13) 2_655 . ?
Cd1 O2 Cd1 106.39(9) . 5_666 ?
N1 O2 Cd1 110.50(16) . 5_666 ?
N1 O2 Cd1 119.22(18) . . ?
C2 O3 Cd1 108.8(2) . 5_666 ?
C1 O1 Cd1 113.8(2) . . ?
O2 N1 C2 116.3(2) . . ?
O2 N1 C1 116.9(2) . . ?
C1 N1 C2 126.3(3) . . ?
C7 C6 C1 119.5(3) 7_566 7_566 ?
C5 C6 C7 120.3(3) . 7_566 ?
C5 C6 C1 120.2(3) . 7_566 ?
O3 C2 N1 120.1(3) . . ?
O3 C2 C3 123.4(3) . . ?
N1 C2 C3 116.4(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C6 C7 C7 119.2(4) 7_566 7_566 ?
C3 C7 C6 121.5(3) . 7_566 ?
C3 C7 C7 119.3(4) . 7_566 ?
O1 C1 N1 120.8(3) . . ?
O1 C1 C6 122.8(3) . 7_566 ?
N1 C1 C6 116.4(3) . 7_566 ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C7 120.8(3) . . ?
C7 C3 C2 119.4(3) . . ?

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 O2 N1 C2 158.2(2) . . . . ?
Cd1 O2 N1 C2 34.5(3) 5_666 . . . ?
Cd1 O2 N1 C1 -14.6(3) . . . . ?
Cd1 O2 N1 C1 -138.3(2) 5_666 . . . ?
Cd1 O3 C2 N1 -29.4(4) 5_666 . . . ?
Cd1 O3 C2 C3 149.0(3) 5_666 . . . ?
Cd1 O1 C1 N1 16.2(4) . . . . ?
Cd1 O1 C1 C6 -162.7(3) . . . 7_566 ?
O2 N1 C2 O3 -1.7(5) . . . . ?
O2 N1 C2 C3 179.7(3) . . . . ?
O2 N1 C1 O1 -2.6(5) . . . . ?
O2 N1 C1 C6 176.4(3) . . . 7_566 ?
O3 C2 C3 C4 7.2(6) . . . . ?
O3 C2 C3 C7 -171.4(3) . . . . ?
N1 C2 C3 C4 -174.3(3) . . . . ?
N1 C2 C3 C7 7.0(5) . . . . ?
C6 C7 C3 C2 -2.6(5) 7_566 . . . ?
C6 C7 C3 C4 178.8(3) 7_566 . . . ?
C2 N1 C1 O1 -174.6(3) . . . . ?
C2 N1 C1 C6 4.4(5) . . . 7_566 ?
C7 C6 C5 C4 -1.7(6) 7_566 . . . ?
C7 C7 C3 C2 176.2(4) 7_566 . . . ?
C7 C7 C3 C4 -2.4(6) 7_566 . . . ?
C1 N1 C2 O3 170.3(3) . . . . ?
C1 N1 C2 C3 -8.2(5) . . . . ?
C1 C6 C5 C4 179.0(4) 7_566 . . . ?
C5 C4 C3 C2 -177.0(4) . . . . ?
C5 C4 C3 C7 1.6(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.379 165.7 49.4 '0.5 DMF'
2 0.500 0.000 -0.676 165.7 49.4 '0.5 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 324Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.6 [C3H7NO] per formula unit 
which account for 96 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
