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_7249998
_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), C36 H24 N6 Zn'
_chemical_formula_sum            'C44 H24 Au2 N14 Zn'
_chemical_formula_weight         1208.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2023-08-02
_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                77.701(3)
_cell_angle_beta                 79.358(4)
_cell_angle_gamma                83.815(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2779(5)
_cell_length_b                   11.4229(4)
_cell_length_c                   16.8703(7)
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.4640
_cell_measurement_theta_min      3.9520
_cell_volume                     2081.63(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_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      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     15.00 116.00   1.00   10.00    --   42.89  57.00  90.00  101
  2  \w    -24.00  59.00   1.00   10.00    --   42.89 -57.00 -60.00   83
  3  \w    -21.00  53.00   1.00   10.00    --   42.89 -37.00 150.00   74
  4  \w     47.00  73.00   1.00   10.00    --   92.50 -45.00-150.00   26
  5  \w     54.00 123.00   1.00   10.00    --   92.50 -70.00 -57.59   69
  6  \w    136.00 168.00   1.00   10.00    --   92.50  30.00  30.00   32
  7  \w     63.00 116.00   1.00   10.00    --   92.50 -70.00  -8.92   53
  8  \w     28.00  54.00   1.00   10.00    --   92.50 -70.00  -8.92   26
  9  \w     21.00  71.00   1.00   10.00    --   92.50 -61.00   0.00   50
 10  \w     65.00 168.00   1.00   10.00    --   92.50  30.00 -30.00  103
 11  \w     33.00  64.00   1.00   10.00    --   92.50 -70.00 151.63   31
 12  \w     66.00  92.00   1.00   10.00    --   92.50 -70.00 151.63   26
 13  \w     73.00 110.00   1.00   10.00    --   92.50 -45.00 120.00   37
 14  \w     57.00  93.00   1.00   10.00    --   92.50 -70.00 -86.72   36
 15  \w     93.00 118.00   1.00   10.00    --   92.50 -45.00   0.00   25
 16  \w     23.00  49.00   1.00   10.00    --   92.50 -61.00 -30.00   26
 17  \w     13.00  65.00   1.00   10.00    --   92.50 -15.00 -30.00   52
 18  \w     98.00 145.00   1.00   10.00    --   92.50 -15.00 -30.00   47
 19  \w     43.00  75.00   1.00   10.00    --   92.50 -45.00   0.00   32
 20  \w     91.00 121.00   1.00   10.00    --   92.50 -61.00   0.00   30
 21  \w     19.00 122.00   1.00   10.00    --   92.50 -70.00 174.60  103
 22  \w     47.00  98.00   1.00   10.00    --   92.50 -70.00-135.99   51
 23  \w     20.00  45.00   1.00   10.00    --   92.50 -70.00  80.81   25
 24  \w     80.00 106.00   1.00   10.00    --   92.50 -70.00  80.81   26
;
_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      -0.1329472000
_diffrn_orient_matrix_UB_12      -0.0319261000
_diffrn_orient_matrix_UB_13      0.0216688000
_diffrn_orient_matrix_UB_21      0.0178594000
_diffrn_orient_matrix_UB_22      -0.0605765000
_diffrn_orient_matrix_UB_23      -0.0750899000
_diffrn_orient_matrix_UB_31      0.0377210000
_diffrn_orient_matrix_UB_32      -0.1202564000
_diffrn_orient_matrix_UB_33      0.0536316000
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16409
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.775
_diffrn_reflns_theta_max         66.775
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5795
_reflns_number_total             6837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp04818k2.cif
_cod_data_source_block           exp_548_auto
_cod_original_cell_volume        2081.65(14)
_cod_database_code               7249998
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.540
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C11(H11), C30(H30), C9(H9), C18(H18), C35(H35), C10(H10), C28(H28),
 C42(H42), C13(H13), C22(H22), C16(H16), C14(H14), C17(H17), C33(H33), C29(H29),
  C34(H34), C40(H40), C41(H41), C37(H37), C38(H38), C23(H23), C25(H25), C26(H26)
;
_shelx_res_checksum              75019
_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.740