Exploring Coinage Bonding Interactions in [Au(CN)₄]⁻ Assemblies with Silver and Zinc Complexes: A Structural and Theoretical Study
Giordana, Alessia; Priola, Emanuele; Mahmoudi, Ghodrat; Doustkhah, Esmail; Gomila, Rosa Maria; Zangrando, Ennio; Diana, Eliano; Operti, Lorenza; Frontera, Antonio; Physical Chemistry Chemical Physics  (2024) –; doi:10.1039/D4CP04818K

data_7249997
_publ_section_title
;
 Exploring Coinage Bonding Interactions in [Au(CN)&#x2084;]&#x207B;
 Assemblies with Silver and Zinc Complexes: A Structural and Theoretical
 Study
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D4CP04818K
_journal_year                    2024
_chemical_formula_moiety         '2(Au C4 N4), C26 H18 Ag2 N6'
_chemical_formula_sum            'C34 H18 Ag2 Au2 N14'
_chemical_formula_weight         1232.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2024-03-01
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-10-19 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.890(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4843(7)
_cell_length_b                   8.6630(9)
_cell_length_c                   20.9623(14)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      66.0140
_cell_measurement_theta_min      4.2290
_cell_volume                     1696.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -29.00  65.00   1.00   20.00    --   42.89 -57.00 150.00   94
  2  \w    -10.00  71.00   1.00   20.00    --   42.89 -57.00   0.00   81
  3  \w     17.00 110.00   1.00   20.00    --   42.89  57.00 -60.00   93
  4  \w     79.00 105.00   1.00   20.00    --   92.50 -70.00 -95.51   26
  5  \w     20.00  66.00   1.00   20.00    --   92.50 -69.00-100.58   46
  6  \w     98.00 164.00   1.00   20.00    --   92.50  45.00-120.00   66
  7  \w     81.00 117.00   1.00   20.00    --   92.50 -53.00  78.62   36
  8  \w     72.00  98.00   1.00   20.00    --   92.50 -70.00  43.87   26
  9  \w     45.00 122.00   1.00   20.00    --   92.50 -70.00-150.42   77
 10  \w     32.00  58.00   1.00   20.00    --   92.50 -69.00 135.74   26
 11  \w     75.00 117.00   1.00   20.00    --   92.50 -69.00 135.74   42
 12  \w     40.00 104.00   1.00   20.00    --   92.50  15.00 120.00   64
 13  \w    124.00 162.00   1.00   20.00    --   92.50  15.00 120.00   38
 14  \w    103.00 129.00   1.00   20.00    --   92.50  61.00 -60.00   26
 15  \w     81.00 107.00   1.00   20.00    --   92.50 -70.00  -5.06   26
 16  \w     72.00  98.00   1.00   20.00    --   92.50 -70.00 159.87   26
 17  \w     82.00 114.00   1.00   20.00    --   92.50  30.00-150.00   32
 18  \w    117.00 163.00   1.00   20.00    --   92.50  30.00-150.00   46
 19  \w     21.00  52.00   1.00   20.00    --   92.50 -70.00  -5.06   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1171373000
_diffrn_orient_matrix_UB_12      0.1039288000
_diffrn_orient_matrix_UB_13      0.0197261000
_diffrn_orient_matrix_UB_21      0.1007447000
_diffrn_orient_matrix_UB_22      0.0417798000
_diffrn_orient_matrix_UB_23      0.0633986000
_diffrn_orient_matrix_UB_31      0.0575420000
_diffrn_orient_matrix_UB_32      0.1382144000
_diffrn_orient_matrix_UB_33      -0.0339950000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9666
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.619
_diffrn_reflns_theta_max         67.619
_diffrn_reflns_theta_min         4.282
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0540
_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/[\s^2^(Fo^2^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2142
_reflns_number_total             2899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp04818k2.cif
_cod_data_source_block           preex1_auto
_cod_database_code               7249997
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.516
_shelx_estimated_absorpt_t_min   0.236
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C14(H14), C12(H12), C11(H11), C5(H5), C6(H6), C7(H7),
 C8(H8)
;
_shelx_res_checksum              49836
_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 2.719
_oxdiff_exptl_absorpt_empirical_full_min 0.516