#------------------------------------------------------------------------------
#$Date: 2023-10-13 02:01:06 +0300 (Fri, 13 Oct 2023) $
#$Revision: 286937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714183
loop_
_publ_author_name
'Ghinato, Simone'
'Giordana, Alessia'
'Diana, Eliano'
'Gomila, Rosa Maria'
'Priola, Emanuele'
'Frontera, Antonio'
_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         'C13 H13 Te, Au C2 N2'
_chemical_formula_sum            'C15 H13 Au N2 Te'
_chemical_formula_weight         545.84
_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             2023-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.514(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2490(2)
_cell_length_b                   13.2961(2)
_cell_length_c                   13.4912(3)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      66.5610
_cell_measurement_theta_min      5.0650
_cell_volume                     1573.22(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 114.00   1.00   30.00    --   42.89  57.00  60.00   90
  2  ω    -10.00  71.00   1.00   30.00    --   42.89 -57.00 120.00   81
  3  ω    -23.00  70.00   1.00   30.00    --   42.89 -57.00 -90.00   93
  4  ω     73.00  99.00   1.00   30.00    --   92.50 -70.00 150.76   26
  5  ω     88.00 114.00   1.00   30.00    --   92.50  61.00  30.00   26
  6  ω     81.00 107.00   1.00   30.00    --   92.50 -30.00-120.00   26
  7  ω     55.00  99.00   1.00   30.00    --   92.50 -70.00  52.53   44
  8  ω     17.00  43.00   1.00   30.00    --   92.50 -30.00  90.00   26
  9  ω     60.00  86.00   1.00   30.00    --   92.50 -30.00  90.00   26
 10  ω    127.00 153.00   1.00   30.00    --   92.50  15.00  30.00   26
 11  ω     25.00  99.00   1.00   30.00    --   92.50 -70.00-122.83   74
 12  ω     16.00  52.00   1.00   30.00    --   92.50 -15.00  30.00   36
 13  ω    112.00 143.00   1.00   30.00    --   92.50  45.00 -30.00   31
 14  ω     21.00 110.00   1.00   30.00    --   92.50 -70.00 -61.51   89
 15  ω     41.00 174.00   1.00   30.00    --   92.50  15.00 -60.00  133
 16  ω     77.00 156.00   1.00   30.00    --   92.50  61.00 150.00   79
 17  ω     20.00  51.00   1.00   30.00    --   92.50 -70.00 100.78   31
 18  ω     70.00 121.00   1.00   30.00    --   92.50 -70.00 100.78   51
 19  ω     38.00  97.00   1.00   30.00    --   92.50 -69.00-156.95   59
 20  ω     59.00  85.00   1.00   30.00    --   92.50  15.00  30.00   26
 21  ω    111.00 154.00   1.00   30.00    --   92.50  45.00-180.00   43
 22  ω     65.00  98.00   1.00   30.00    --   92.50 -30.00-180.00   33
 23  ω     80.00 105.00   1.00   30.00    --   92.50 -70.00 -13.92   25
 24  ω     27.00  53.00   1.00   30.00    --   92.50 -61.00 -60.00   26
 25  ω     84.00 120.00   1.00   30.00    --   92.50 -61.00 -60.00   36
 26  ω     80.00 106.00   1.00   30.00    --   92.50  15.00 120.00   26
 27  ω     19.00  49.00   1.00   30.00    --   92.50 -70.00  52.53   30
 28  ω     49.00  75.00   1.00   30.00    --   92.50 -70.00 138.46   26
 29  ω     78.00 109.00   1.00   30.00    --   92.50  45.00-150.00   31
 30  ω     72.00 137.00   1.00   30.00    --   92.50  45.00  30.00   65
 31  ω     31.00 121.00   1.00   30.00    --   92.50 -70.00  78.11   90
 32  ω     30.00  55.00   1.00   30.00    --   92.50 -61.00-150.00   25
 33  ω     72.00  98.00   1.00   30.00    --   92.50 -70.00  17.33   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086999000
_diffrn_orient_matrix_UB_12      0.0755248000
_diffrn_orient_matrix_UB_13      0.0845945000
_diffrn_orient_matrix_UB_21      0.0014614000
_diffrn_orient_matrix_UB_22      0.0878813000
_diffrn_orient_matrix_UB_23      -0.0741477000
_diffrn_orient_matrix_UB_31      -0.1752963000
_diffrn_orient_matrix_UB_32      -0.0029827000
_diffrn_orient_matrix_UB_33      -0.0430341000
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_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       -16
_diffrn_reflns_number            16022
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.791
_diffrn_reflns_theta_max         66.791
_diffrn_reflns_theta_min         4.797
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    31.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.53a (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    2.305
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00077(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0400
_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)+(0.0748P)²+1.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2478
_reflns_number_total             2725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02787b2.cif
_cod_data_source_block           preex1
_cod_original_cell_volume        1573.21(6)
_cod_database_code               7714183
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_shelx_estimated_absorpt_t_max   0.115
_shelx_estimated_absorpt_t_min   0.015
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C11(H11), C15(H15), C5(H5), C6(H6), C7(H7), C14(H14),
 C13(H13), C12(H12)
1.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_olex2_date_sample_data_collection 2022-10-12
_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 6.949
_oxdiff_exptl_absorpt_empirical_full_min 0.466
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Te1 Te 0.07327(5) 0.92915(2) 0.18810(3) 0.04968(18) Uani 1 1 d . . . . .
Au1 Au 0.45565(3) 1.07331(2) 0.11336(2) 0.06006(18) Uani 1 1 d . . . . .
C4 C 0.1789(7) 0.9768(4) 0.3434(4) 0.0517(12) Uani 1 1 d . . . . .
C9 C 0.2866(7) 1.0515(5) 0.3600(5) 0.0567(14) Uani 1 1 d . . . . .
H9 H 0.313228 1.077044 0.303952 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3564(8) 1.0893(5) 0.4604(6) 0.0693(18) Uani 1 1 d . . . . .
H8 H 0.428601 1.140275 0.471174 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3639(8) 0.7996(5) 0.2629(6) 0.0678(16) Uani 1 1 d . . . . .
H11 H 0.348452 0.804299 0.327526 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2654(7) 0.8473(4) 0.1765(4) 0.0538(13) Uani 1 1 d . . . . .
C3 C -0.0356(8) 0.8003(5) 0.2231(6) 0.0738(18) Uani 1 1 d . . . . .
H3A H 0.035245 0.763423 0.278878 0.111 Uiso 1 1 calc R U . . .
H3B H -0.070315 0.758285 0.162262 0.111 Uiso 1 1 calc R U . . .
H3C H -0.121101 0.820568 0.244183 0.111 Uiso 1 1 calc R U . . .
C15 C 0.2871(8) 0.8420(4) 0.0803(5) 0.0676(17) Uani 1 1 d . . . . .
H15 H 0.221419 0.874661 0.022496 0.081 Uiso 1 1 calc R U . . .
C1 C 0.6707(9) 1.0311(5) 0.1760(5) 0.0662(15) Uani 1 1 d . . . . .
C5 C 0.1376(13) 0.9415(7) 0.4253(7) 0.105(4) Uani 1 1 d . . . . .
H5 H 0.062684 0.892323 0.414644 0.126 Uiso 1 1 calc R U . . .
C2 C 0.2456(10) 1.1221(5) 0.0556(5) 0.0701(17) Uani 1 1 d . . . . .
C6 C 0.2083(14) 0.9797(9) 0.5250(7) 0.117(4) Uani 1 1 d . . . . .
H6 H 0.179744 0.955807 0.580854 0.140 Uiso 1 1 calc R U . . .
C7 C 0.3183(9) 1.0512(7) 0.5423(5) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.367265 1.074084 0.609779 0.090 Uiso 1 1 calc R U . . .
N2 N 0.1199(8) 1.1522(6) 0.0235(5) 0.0918(19) Uani 1 1 d . . . . .
N1 N 0.7949(8) 1.0103(6) 0.2124(5) 0.0877(18) Uani 1 1 d . . . . .
C14 C 0.4088(11) 0.7871(5) 0.0724(8) 0.085(2) Uani 1 1 d . . . . .
H14 H 0.423651 0.782116 0.007558 0.102 Uiso 1 1 calc R U . . .
C13 C 0.5060(9) 0.7410(6) 0.1537(9) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.588407 0.705884 0.145406 0.107 Uiso 1 1 calc R U . . .
C12 C 0.4846(8) 0.7452(5) 0.2526(7) 0.079(2) Uani 1 1 d . . . . .
H12 H 0.550861 0.711792 0.309643 0.095 Uiso 1 1 calc R U . . .
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'
Au Au -4.4197 7.2980 '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'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 Te1 C10 95.3(2) . . ?
C4 Te1 C3 97.2(3) . . ?
C3 Te1 C10 94.0(3) . . ?
C2 Au1 C1 176.8(3) . . ?
C9 C4 Te1 117.6(4) . . ?
C5 C4 Te1 122.8(5) . . ?
C5 C4 C9 119.5(6) . . ?
C4 C9 H9 119.8 . . ?
C4 C9 C8 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.7(7) . . ?
C7 C8 H8 120.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.7(7) . . ?
C11 C10 Te1 120.9(4) . . ?
C15 C10 Te1 118.0(5) . . ?
C15 C10 C11 121.1(6) . . ?
Te1 C3 H3A 109.5 . . ?
Te1 C3 H3B 109.5 . . ?
Te1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C15 H15 121.0 . . ?
C14 C15 C10 117.9(7) . . ?
C14 C15 H15 121.0 . . ?
N1 C1 Au1 177.6(7) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
N2 C2 Au1 178.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(7) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.7(7) . . ?
C6 C7 H7 120.2 . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.6(8) . . ?
C13 C14 H14 118.7 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(7) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 118.6(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
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
Te1 C4 2.108(5) . ?
Te1 C10 2.132(6) . ?
Te1 C3 2.116(6) . ?
Au1 C1 1.979(8) . ?
Au1 C2 1.960(9) . ?
C4 C9 1.374(9) . ?
C4 C5 1.363(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.396(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.360(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(9) . ?
C11 C12 1.374(10) . ?
C10 C15 1.376(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.374(10) . ?
C1 N1 1.131(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(12) . ?
C2 N2 1.175(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(12) . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.327(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.411(12) . ?
C12 H12 0.9300 . ?
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
Te1 C4 C9 C8 177.4(5) . . . . ?
Te1 C4 C5 C6 -177.3(9) . . . . ?
Te1 C10 C15 C14 -178.4(5) . . . . ?
C4 C9 C8 C7 0.6(10) . . . . ?
C4 C5 C6 C7 -0.3(19) . . . . ?
C9 C4 C5 C6 -1.8(15) . . . . ?
C9 C8 C7 C6 -2.7(13) . . . . ?
C11 C10 C15 C14 0.6(9) . . . . ?
C10 C11 C12 C13 1.0(10) . . . . ?
C10 C15 C14 C13 -1.1(11) . . . . ?
C15 C14 C13 C12 1.5(12) . . . . ?
C5 C4 C9 C8 1.7(11) . . . . ?
C5 C6 C7 C8 2.5(17) . . . . ?
C14 C13 C12 C11 -1.5(11) . . . . ?
C12 C11 C10 Te1 178.3(5) . . . . ?
C12 C11 C10 C15 -0.7(9) . . . . ?
