# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc2jgwrn
_database_code_depnum_ccdc_archive 'CCDC 2338012'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4DT00735B 2024
loop_
_audit_author_name
_audit_author_address
'Zhiyuan Wu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-03-06 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cu2 I2 N2 O2'
_chemical_formula_sum            'C20 H20 Cu2 I2 N2 O2'
_chemical_formula_weight         701.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O I Cu'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   8.6998(4)
_cell_length_b                   13.2495(5)
_cell_length_c                   18.6513(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.923(4)
_cell_angle_gamma                90
_cell_volume                     2123.88(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.4200
_cell_measurement_theta_min      4.0880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5251
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         4.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   0.50    0.05    --    0.00  35.00 129.00   50
  2  ω     -7.00 119.00   0.50    0.05    --   37.11  35.00 129.00  252
  3  ω     74.00 159.00   0.50    0.05    --  109.24  35.00 129.00  170
  4  ω     33.00  74.00   0.50    0.05    --  109.24 -61.00  90.00   82
  5  ω     29.00  54.00   0.50    0.05    --  109.24 -45.00  30.00   50
  6  ω     29.00  54.00   0.50    0.05    --  109.24 -45.00   0.00   50
  7  ω     37.00  72.00   0.50    0.05    --  109.24 -61.00 -30.00   70
  8  ω     28.00  54.00   0.50    0.05    --  109.24 -45.00 -60.00   52
  9  ω     28.00  53.00   0.50    0.05    --  109.24 -45.00 -90.00   50
 10  ω     41.00  74.00   0.50    0.05    --  109.24 -61.00-180.00   66
 11  ω     29.00  54.00   0.50    0.05    --  109.24 -45.00-180.00   50
 12  ω    -32.00  16.00   0.50    0.05    --   37.11 -35.00 -27.00   96
 13  ω     94.00 177.00   0.50    0.05    --  109.24 112.00   0.00  166
 14  ω      5.00  43.00   0.50    0.05    --  -37.11  38.00-120.00   76
 15  ω     13.00  39.00   0.50    0.05    --  -37.11  19.00-180.00   52
 16  ω    136.00 178.00   0.50    0.05    --  109.24 112.00  30.00   84
 17  ω    107.00 133.00   0.50    0.05    --  109.24 112.00  30.00   52
 18  ω    -39.00  -4.00   0.50    0.05    --  -37.11  38.00-120.00   70
 19  ω    -68.00 -31.00   0.50    0.05    -- -104.50  61.00 -90.00   74
 20  ω    -68.00 -43.00   0.50    0.05    -- -104.50  61.00-150.00   50
 21  ω    -62.00 -31.00   0.50    0.05    -- -104.50  61.00   0.00   62
 22  ω    -62.00 -33.00   0.50    0.05    -- -104.50  61.00  30.00   58
 23  ω    -68.00 -35.00   0.50    0.05    -- -104.50  61.00  90.00   66
 24  ω    -57.00 -32.00   0.50    0.05    -- -104.50  61.00 120.00   50
 25  ω   -100.00 -40.00   0.50    0.05    -- -104.50  77.00 150.00  120
 26  ω    -90.00 -62.00   0.50    0.05    -- -104.50 -35.00 -27.00   56
 27  ω    -72.00 -28.00   0.50    0.05    -- -104.50 112.00 150.00   88
 28  ω    -82.00 -57.00   0.50    0.05    --  -37.11 -35.00 -27.00   50
 29  ω   -100.00 -15.00   0.50    0.05    --  -37.11 125.00-150.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0549515000
_diffrn_orient_matrix_UB_12      -0.0327347000
_diffrn_orient_matrix_UB_13      -0.0711297000
_diffrn_orient_matrix_UB_21      -0.1639914000
_diffrn_orient_matrix_UB_22      -0.0407744000
_diffrn_orient_matrix_UB_23      -0.0283966000
_diffrn_orient_matrix_UB_31      -0.0470155000
_diffrn_orient_matrix_UB_32      0.1038678000
_diffrn_orient_matrix_UB_33      -0.0335415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.305
_reflns_Friedel_fraction_full    0.335
_reflns_Friedel_fraction_max     0.335
_reflns_number_gt                2519
_reflns_number_total             2587
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.059
_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)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00N(H00N)
1.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00L(H00I,H00J), C00M(H00K,H00L), C00R(H00M,H00P)
1.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H), C00O(H00O), C00Q(H00Q), C00S(H00S)
;
_atom_sites_solution_hydrogens   geom
_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
I I 0.08701(5) 0.48691(3) 0.39942(2) 0.02299(19) Uani 1 1 d . . . . .
I1 I 0.41045(5) 0.50502(3) 0.60395(2) 0.0241(2) Uani 1 1 d . . . . .
Cu Cu 0.34792(14) 0.56657(12) 0.47132(6) 0.0301(3) Uani 1 1 d . . . . .
Cu1 Cu 0.14669(12) 0.41997(12) 0.53546(6) 0.0261(3) Uani 1 1 d . . . . .
O005 O 0.1475(5) 0.0998(5) 0.5092(3) 0.0289(13) Uani 1 1 d . . . . .
N006 N 0.3486(7) 0.7156(6) 0.4464(4) 0.0244(16) Uani 1 1 d . . . . .
C007 C 0.0856(7) 0.1921(7) 0.5114(4) 0.0221(17) Uani 1 1 d . . . . .
C008 C 0.8502(8) 0.1328(8) 0.7089(4) 0.0289(18) Uani 1 1 d . . . . .
H008 H 0.954789 0.111707 0.723350 0.035 Uiso 1 1 calc R U . . .
C009 C -0.1705(10) 0.7480(9) 0.3516(5) 0.034(2) Uani 1 1 d . . . . .
H009 H -0.159351 0.679757 0.367129 0.041 Uiso 1 1 calc R U . . .
O00A O 0.4197(6) 0.8759(5) 0.4330(3) 0.0329(13) Uani 1 1 d . . . . .
N00B N 0.1714(6) 0.2662(6) 0.5353(3) 0.0205(15) Uani 1 1 d . . . . .
C00C C -0.3013(10) 0.7767(9) 0.3044(6) 0.043(2) Uani 1 1 d . . . . .
H00C H -0.380224 0.728354 0.288927 0.052 Uiso 1 1 calc R U . . .
C00D C -0.2060(10) 0.9434(9) 0.3031(6) 0.046(3) Uani 1 1 d . . . . .
H00D H -0.215462 1.010245 0.284470 0.055 Uiso 1 1 calc R U . . .
C00E C 0.3311(8) 0.2233(6) 0.5584(4) 0.0228(16) Uani 1 1 d . . . . .
H00E H 0.408752 0.263129 0.535823 0.027 Uiso 1 1 calc R U . . .
C00F C 0.6627(9) 0.2499(9) 0.6450(5) 0.029(2) Uani 1 1 d . . . . .
H00F H 0.640937 0.309588 0.616984 0.035 Uiso 1 1 calc R U . . .
C00G C 0.5763(8) 0.1070(7) 0.7071(4) 0.0263(16) Uani 1 1 d . . . . .
H00G H 0.494376 0.067901 0.721133 0.032 Uiso 1 1 calc R U . . .
C00H C 0.8181(8) 0.2186(8) 0.6672(4) 0.030(2) Uani 1 1 d . . . . .
H00H H 0.901116 0.256793 0.653251 0.036 Uiso 1 1 calc R U . . .
C00I C -0.0556(8) 0.8168(7) 0.3768(4) 0.0233(16) Uani 1 1 d . . . . .
C00J C 0.3744(8) 0.2255(6) 0.6400(4) 0.0240(16) Uani 1 1 d . . . . .
H00A H 0.303780 0.180264 0.661768 0.029 Uiso 1 1 calc R U . . .
H00B H 0.360160 0.294829 0.657626 0.029 Uiso 1 1 calc R U . . .
C00K C 0.5420(8) 0.1926(7) 0.6646(4) 0.0245(16) Uani 1 1 d . . . . .
C00L C 0.3083(9) 0.8526(7) 0.3664(5) 0.0337(19) Uani 1 1 d . . . . .
H00I H 0.363065 0.837806 0.324901 0.040 Uiso 1 1 calc R U . . .
H00J H 0.234204 0.908774 0.353367 0.040 Uiso 1 1 calc R U . . .
C00M C 0.3163(8) 0.1163(7) 0.5253(4) 0.0300(18) Uani 1 1 d . . . . .
H00K H 0.364118 0.112935 0.480497 0.036 Uiso 1 1 calc R U . . .
H00L H 0.366550 0.065539 0.560269 0.036 Uiso 1 1 calc R U . . .
C00N C 0.2275(8) 0.7603(6) 0.3896(4) 0.0240(16) Uani 1 1 d . . . . .
H00N H 0.198792 0.712642 0.348046 0.029 Uiso 1 1 calc R U . . .
C00O C 0.7302(9) 0.0784(7) 0.7292(4) 0.0286(17) Uani 1 1 d . . . . .
H00O H 0.752400 0.020288 0.758792 0.034 Uiso 1 1 calc R U . . .
C00P C 0.4378(8) 0.7881(7) 0.4685(4) 0.0252(17) Uani 1 1 d . . . . .
C00Q C -0.3189(10) 0.8737(9) 0.2795(5) 0.039(2) Uani 1 1 d . . . . .
H00Q H -0.408261 0.892628 0.246258 0.046 Uiso 1 1 calc R U . . .
C00R C 0.0863(8) 0.7839(7) 0.4274(4) 0.0263(17) Uani 1 1 d . . . . .
H00M H 0.060255 0.722881 0.453758 0.032 Uiso 1 1 calc R U . . .
H00P H 0.115592 0.837729 0.463796 0.032 Uiso 1 1 calc R U . . .
C00S C -0.0761(9) 0.9174(8) 0.3546(6) 0.040(2) Uani 1 1 d . . . . .
H00S H -0.003281 0.967480 0.374068 0.048 Uiso 1 1 calc R U . . .


_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
I Cu 2.6685(13) . ?
I Cu1 2.6619(13) . ?
I Cu1 2.6761(12) 2_556 ?
I1 Cu 2.8231(14) 2_656 ?
I1 Cu 2.5814(13) . ?
I1 Cu1 2.6941(13) . ?
Cu Cu 2.696(2) 2_656 ?
Cu Cu1 2.9865(16) . ?
Cu N006 2.028(8) . ?
Cu1 Cu1 2.686(2) 2_556 ?
Cu1 N00B 2.049(9) . ?
O005 C007 1.339(11) . ?
O005 C00M 1.469(8) . ?
N006 C00N 1.496(9) . ?
N006 C00P 1.264(12) . ?
C007 C007 1.483(13) 2_556 ?
C007 N00B 1.272(11) . ?
C008 H008 0.9500 . ?
C008 C00H 1.381(13) . ?
C008 C00O 1.370(12) . ?
C009 H009 0.9500 . ?
C009 C00C 1.380(13) . ?
C009 C00I 1.381(14) . ?
O00A C00L 1.484(10) . ?
O00A C00P 1.336(11) . ?
N00B C00E 1.501(9) . ?
C00C H00C 0.9500 . ?
C00C C00Q 1.368(16) . ?
C00D H00D 0.9500 . ?
C00D C00Q 1.370(15) . ?
C00D C00S 1.408(13) . ?
C00E H00E 1.0000 . ?
C00E C00J 1.509(10) . ?
C00E C00M 1.545(12) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.414(11) . ?
C00F C00K 1.390(12) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.389(12) . ?
C00G C00O 1.391(11) . ?
C00H H00H 0.9500 . ?
C00I C00R 1.498(9) . ?
C00I C00S 1.398(13) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00J C00K 1.523(9) . ?
C00L H00I 0.9900 . ?
C00L H00J 0.9900 . ?
C00L C00N 1.507(12) . ?
C00M H00K 0.9900 . ?
C00M H00L 0.9900 . ?
C00N H00N 1.0000 . ?
C00N C00R 1.541(10) . ?
C00O H00O 0.9500 . ?
C00P C00P 1.469(15) 2_656 ?
C00Q H00Q 0.9500 . ?
C00R H00M 0.9900 . ?
C00R H00P 0.9900 . ?
C00S H00S 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
Cu I Cu1 123.36(4) . 2_556 ?
Cu1 I Cu 68.15(4) . . ?
Cu1 I Cu1 60.43(4) . 2_556 ?
Cu I1 Cu 59.65(5) . 2_656 ?
Cu I1 Cu1 68.92(4) . . ?
Cu1 I1 Cu 122.02(4) . 2_656 ?
I Cu I1 106.07(5) . 2_656 ?
I Cu Cu 154.89(5) . 2_656 ?
I Cu Cu1 55.82(3) . . ?
I1 Cu I 113.14(5) . . ?
I1 Cu I1 108.83(5) . 2_656 ?
I1 Cu Cu 64.64(4) . 2_656 ?
I1 Cu Cu1 122.64(5) 2_656 . ?
I1 Cu Cu1 57.32(4) . . ?
Cu Cu I1 55.71(4) 2_656 2_656 ?
Cu Cu Cu1 116.18(5) 2_656 . ?
N006 Cu I 107.59(19) . . ?
N006 Cu I1 121.3(2) . . ?
N006 Cu I1 98.0(2) . 2_656 ?
N006 Cu Cu 93.07(19) . 2_656 ?
N006 Cu Cu1 138.37(19) . . ?
I Cu1 I 105.82(5) . 2_556 ?
I Cu1 I1 109.79(5) . . ?
I Cu1 I1 107.30(5) 2_556 . ?
I Cu1 Cu 120.01(5) 2_556 . ?
I Cu1 Cu 56.03(3) . . ?
I Cu1 Cu1 59.52(4) 2_556 2_556 ?
I Cu1 Cu1 60.05(4) . 2_556 ?
I1 Cu1 Cu 53.76(3) . . ?
Cu1 Cu1 I1 155.20(4) 2_556 . ?
Cu1 Cu1 Cu 111.96(5) 2_556 . ?
N00B Cu1 I 109.59(19) . . ?
N00B Cu1 I 114.65(17) . 2_556 ?
N00B Cu1 I1 109.56(17) . . ?
N00B Cu1 Cu 125.34(17) . . ?
N00B Cu1 Cu1 95.23(17) . 2_556 ?
C007 O005 C00M 104.6(6) . . ?
C00N N006 Cu 121.4(5) . . ?
C00P N006 Cu 133.5(6) . . ?
C00P N006 C00N 105.0(7) . . ?
O005 C007 C007 112.5(4) . 2_556 ?
N00B C007 O005 119.9(6) . . ?
N00B C007 C007 127.5(5) . 2_556 ?
C00H C008 H008 120.2 . . ?
C00O C008 H008 120.2 . . ?
C00O C008 C00H 119.5(7) . . ?
C00C C009 H009 119.4 . . ?
C00C C009 C00I 121.2(11) . . ?
C00I C009 H009 119.4 . . ?
C00P O00A C00L 104.2(6) . . ?
C007 N00B Cu1 135.4(5) . . ?
C007 N00B C00E 106.0(7) . . ?
C00E N00B Cu1 117.9(5) . . ?
C009 C00C H00C 119.6 . . ?
C00Q C00C C009 120.8(10) . . ?
C00Q C00C H00C 119.6 . . ?
C00Q C00D H00D 119.6 . . ?
C00Q C00D C00S 120.9(10) . . ?
C00S C00D H00D 119.6 . . ?
N00B C00E H00E 109.6 . . ?
N00B C00E C00J 110.9(6) . . ?
N00B C00E C00M 102.5(6) . . ?
C00J C00E H00E 109.6 . . ?
C00J C00E C00M 114.4(7) . . ?
C00M C00E H00E 109.6 . . ?
C00H C00F H00F 120.3 . . ?
C00K C00F H00F 120.3 . . ?
C00K C00F C00H 119.3(9) . . ?
C00K C00G H00G 119.9 . . ?
C00K C00G C00O 120.2(7) . . ?
C00O C00G H00G 119.9 . . ?
C008 C00H C00F 120.5(8) . . ?
C008 C00H H00H 119.8 . . ?
C00F C00H H00H 119.8 . . ?
C009 C00I C00R 120.3(8) . . ?
C009 C00I C00S 118.4(8) . . ?
C00S C00I C00R 121.3(8) . . ?
C00E C00J H00A 109.2 . . ?
C00E C00J H00B 109.2 . . ?
C00E C00J C00K 112.1(6) . . ?
H00A C00J H00B 107.9 . . ?
C00K C00J H00A 109.2 . . ?
C00K C00J H00B 109.2 . . ?
C00F C00K C00J 119.4(8) . . ?
C00G C00K C00F 119.5(7) . . ?
C00G C00K C00J 121.1(7) . . ?
O00A C00L H00I 111.4 . . ?
O00A C00L H00J 111.4 . . ?
O00A C00L C00N 101.7(6) . . ?
H00I C00L H00J 109.3 . . ?
C00N C00L H00I 111.4 . . ?
C00N C00L H00J 111.4 . . ?
O005 C00M C00E 103.7(6) . . ?
O005 C00M H00K 111.0 . . ?
O005 C00M H00L 111.0 . . ?
C00E C00M H00K 111.0 . . ?
C00E C00M H00L 111.0 . . ?
H00K C00M H00L 109.0 . . ?
N006 C00N C00L 102.4(6) . . ?
N006 C00N H00N 111.2 . . ?
N006 C00N C00R 106.2(6) . . ?
C00L C00N H00N 111.2 . . ?
C00L C00N C00R 114.0(7) . . ?
C00R C00N H00N 111.2 . . ?
C008 C00O C00G 121.0(8) . . ?
C008 C00O H00O 119.5 . . ?
C00G C00O H00O 119.5 . . ?
N006 C00P O00A 118.8(7) . . ?
N006 C00P C00P 126.9(6) . 2_656 ?
O00A C00P C00P 114.3(5) . 2_656 ?
C00C C00Q C00D 119.2(8) . . ?
C00C C00Q H00Q 120.4 . . ?
C00D C00Q H00Q 120.4 . . ?
C00I C00R C00N 114.0(6) . . ?
C00I C00R H00M 108.7 . . ?
C00I C00R H00P 108.7 . . ?
C00N C00R H00M 108.7 . . ?
C00N C00R H00P 108.7 . . ?
H00M C00R H00P 107.6 . . ?
C00D C00S H00S 120.4 . . ?
C00I C00S C00D 119.2(9) . . ?
C00I C00S H00S 120.4 . . ?

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
Cu N006 C00N C00L -156.0(6) . . . . ?
Cu N006 C00N C00R 84.1(7) . . . . ?
Cu N006 C00P O00A 169.8(6) . . . . ?
Cu N006 C00P C00P -11.1(15) . . . 2_656 ?
Cu1 N00B C00E C00J 77.6(7) . . . . ?
Cu1 N00B C00E C00M -159.9(5) . . . . ?
O005 C007 N00B Cu1 168.2(6) . . . . ?
O005 C007 N00B C00E -1.9(9) . . . . ?
N006 C00N C00R C00I -172.4(7) . . . . ?
C007 O005 C00M C00E 16.5(8) . . . . ?
C007 C007 N00B Cu1 -16.4(14) 2_556 . . . ?
C007 C007 N00B C00E 173.6(9) 2_556 . . . ?
C007 N00B C00E C00J -110.3(7) . . . . ?
C007 N00B C00E C00M 12.2(8) . . . . ?
C009 C00C C00Q C00D -1.2(16) . . . . ?
C009 C00I C00R C00N 96.7(9) . . . . ?
C009 C00I C00S C00D -5.2(13) . . . . ?
O00A C00L C00N N006 -27.2(7) . . . . ?
O00A C00L C00N C00R 87.1(7) . . . . ?
N00B C00E C00J C00K -174.1(7) . . . . ?
N00B C00E C00M O005 -17.3(7) . . . . ?
C00C C009 C00I C00R -179.3(8) . . . . ?
C00C C009 C00I C00S 1.5(13) . . . . ?
C00E C00J C00K C00F 63.6(10) . . . . ?
C00E C00J C00K C00G -117.2(8) . . . . ?
C00H C008 C00O C00G 1.4(13) . . . . ?
C00H C00F C00K C00G 1.6(14) . . . . ?
C00H C00F C00K C00J -179.2(8) . . . . ?
C00I C009 C00C C00Q 1.8(16) . . . . ?
C00J C00E C00M O005 102.8(7) . . . . ?
C00K C00F C00H C008 -1.1(14) . . . . ?
C00K C00G C00O C008 -0.9(12) . . . . ?
C00L O00A C00P N006 -9.8(9) . . . . ?
C00L O00A C00P C00P 171.0(8) . . . 2_656 ?
C00L C00N C00R C00I 75.6(9) . . . . ?
C00M O005 C007 C007 173.9(7) . . . 2_556 ?
C00M O005 C007 N00B -10.0(9) . . . . ?
C00M C00E C00J C00K 70.5(8) . . . . ?
C00N N006 C00P O00A -8.6(9) . . . . ?
C00N N006 C00P C00P 170.4(9) . . . 2_656 ?
C00O C008 C00H C00F -0.5(13) . . . . ?
C00O C00G C00K C00F -0.7(12) . . . . ?
C00O C00G C00K C00J -179.8(7) . . . . ?
C00P N006 C00N C00L 22.7(8) . . . . ?
C00P N006 C00N C00R -97.2(8) . . . . ?
C00P O00A C00L C00N 23.0(8) . . . . ?
C00Q C00D C00S C00I 5.8(15) . . . . ?
C00R C00I C00S C00D 175.7(8) . . . . ?
C00S C00D C00Q C00C -2.6(15) . . . . ?
C00S C00I C00R C00N -84.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.257
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# 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_CdK[Au(CN)2]3
_database_code_depnum_ccdc_archive 'CCDC 2328013'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; Potassium Cadmium Tris(Dicyanoaurate)
;
_chemical_formula_moiety         'C6 Au3 Cd N6, K'
_chemical_formula_sum            'C6 Au3 Cd K N6'
_chemical_formula_weight         898.54

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
au 16.88190 0.46110 18.59130 8.62160 25.55820 1.48260 5.86000 36.39560 12.06580
-5.09600 7.29700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cd 19.22140 0.59460 17.64440 6.90890 4.46100 24.70080 1.60290 87.48250 5.06940
-0.07900 4.65300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280
0.36500 1.06600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 3 1 2'
_symmetry_space_group_name_Hall  'P 3 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,-z
-x+y,y,-z
x,x-y,-z

_cell_length_a                   6.8645(3)
_cell_length_b                   6.8645(3)
_cell_length_c                   8.2138(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     335.19(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    4.451
_exptl_crystal_F_000             382.0


#=============================================================================

# 7. EXPERIMENTAL DATA


_diffrn_ambient_temperature      300
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           CuKa
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  D8-Advance
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            eyelink
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        12839
_pd_meas_2theta_range_min        5.04915
_pd_meas_2theta_range_max        109.98843
_pd_meas_2theta_range_inc        0.008176

#=============================================================================

# 8. REFINEMENT DATA


#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        15.8379
_pd_proc_ls_prof_wR_factor       23.7930
_pd_proc_ls_prof_wR_expected     4.6205

#  Items related to LS refinement

_refine_ls_R_I_factor            35.0194
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_shift/su_max          0.002
_refine_ls_number_reflns         360
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0491
_pd_proc_2theta_range_max        109.9884
_pd_proc_2theta_range_inc        0.008176
_pd_proc_wavelength              1.540562


# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Au 0.4950(8) -0.0101(3) 0.50000 0.00000 1.00000 Uiso Au
Cd 0.00000 0.00000 0.00000 0.00000 1.00000 Uiso Cd
K 0.66670 0.33330 0.00000 0.00000 1.00000 Uiso K
C 0.3426(3) -0.0042(4) 0.2843(3) 0.00000 1.00000 Uiso C
N 0.2590(4) 0.0040(3) 0.1664(7) 0.00000 1.00000 Uiso N

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd N . . 2.232(2) y
Au C . . 2.068(2) y
C N . . 1.141(1) y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Au C N . . . 178.30(7) y
Cd N C . . . 159.40(7) y

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
