Synthesis, X-ray Characterization and DFT analysis of Dicyanidoaurate Telluronium salts: on the importance of charge assisted chalcogen bonds
Ghinato, Simone; Giordana, Alessia; Diana, Eliano; Gomila, Rosa Maria; Priola, Emanuele; Frontera, Antonio; Dalton Transactions  (2023) –; doi:10.1039/D3DT02787B

data_7714184
_publ_section_title
;
 Synthesis, X-ray Characterization and DFT analysis of Dicyanidoaurate
 Telluronium salts: on the importance of charge assisted chalcogen bonds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02787B
_journal_year                    2023
_chemical_formula_moiety         'Au C2 N2, C13 H12 F Te'
_chemical_formula_sum            'C15 H12 Au F N2 Te'
_chemical_formula_weight         563.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2023-07-20
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.608(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4991(2)
_cell_length_b                   13.2780(2)
_cell_length_c                   13.3396(3)
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.5810
_cell_measurement_theta_min      4.8100
_cell_volume                     1584.94(6)
_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     23.00  65.00   1.00   25.00    --   42.89 -63.00 -56.00   42
  2  \w     23.00 103.00   1.00   25.00    --   42.89  63.00  79.00   80
  3  \w    114.00 156.00   1.00   25.00    --   92.50  63.00  79.00   42
  4  \w     20.00 107.00   1.00   25.00    --   92.50 -63.00 -56.00   87
  5  \w     24.00 115.00   1.00   25.00    --   42.89  37.00-180.00   91
  6  \w     87.00 119.00   1.00   25.00    --   92.50  45.00-120.00   32
  7  \w     16.00  98.00   1.00   25.00    --   92.50 -30.00 150.00   82
  8  \w     67.00  92.00   1.00   25.00    --   92.50  45.00 -30.00   25
  9  \w     22.00  51.00   1.00   25.00    --   92.50 -30.00 -60.00   29
 10  \w     61.00 121.00   1.00   25.00    --   92.50 -30.00 -60.00   60
 11  \w    110.00 159.00   1.00   25.00    --   92.50  45.00-180.00   49
 12  \w     68.00  94.00   1.00   25.00    --   92.50  45.00 120.00   26
 13  \w     38.00  64.00   1.00   25.00    --   92.50 -45.00  90.00   26
 14  \w     68.00 101.00   1.00   25.00    --   92.50 -45.00  90.00   33
 15  \w     74.00 120.00   1.00   25.00    --   92.50  45.00  30.00   46
 16  \w    119.00 158.00   1.00   25.00    --   92.50  61.00 150.00   39
 17  \w     67.00  95.00   1.00   25.00    --   92.50  45.00  90.00   28
 18  \w     85.00 163.00   1.00   25.00    --   92.50  30.00 150.00   78
 19  \w     74.00 104.00   1.00   25.00    --   92.50 -30.00  90.00   30
 20  \w    116.00 156.00   1.00   25.00    --   92.50  15.00-120.00   40
 21  \w     32.00  58.00   1.00   25.00    --   92.50 -61.00 -90.00   26
 22  \w     66.00 102.00   1.00   25.00    --   92.50  30.00 120.00   36
 23  \w    118.00 143.00   1.00   25.00    --   92.50  30.00 120.00   25
 24  \w     25.00  63.00   1.00   25.00    --   92.50 -30.00  90.00   38
;
_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      -0.0471369000
_diffrn_orient_matrix_UB_12      -0.0843953000
_diffrn_orient_matrix_UB_13      -0.0839363000
_diffrn_orient_matrix_UB_21      -0.1436130000
_diffrn_orient_matrix_UB_22      -0.0169196000
_diffrn_orient_matrix_UB_23      0.0270329000
_diffrn_orient_matrix_UB_31      -0.0823553000
_diffrn_orient_matrix_UB_32      0.0778264000
_diffrn_orient_matrix_UB_33      -0.0852014000
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10939
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.902
_diffrn_reflns_theta_max         66.902
_diffrn_reflns_theta_min         4.845
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    31.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08771
_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    2.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.676
_refine_diff_density_min         -2.265
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       0.00168(14)
_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   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0538
_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/[\s^2^(Fo^2^)+(0.1085P)^2^+0.8616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2629
_reflns_number_total             2811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02787b2.cif
_cod_data_source_block           exp_547
_cod_database_code               7714184
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.144
_shelx_estimated_absorpt_t_min   0.028
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6(0.5) H14(0.5) F1(0.5) F2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C6(H6), C9(H9), C15(H15), C8(H8), C14(H14),
 C12(H12), C13(H13)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_res_checksum              11975
_olex2_date_sample_data_collection 2023-07-19
_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 5.826
_oxdiff_exptl_absorpt_empirical_full_min 0.363