A gold(i) 1,2,3-triazolylidene complex featuring the interaction between gold and methine hydrogen
Narayana, Mannem Adi; Vaddamanu, Moulali; Sathyanarayana, Arruri; Siddhant, Kumar; Sugiyama, Shohei; Ozaki, Kazuhisa; Rengan, Aravind Kumar; Velappan, Kavitha; Hisano, Kyohei; Tsutsumi, Osamu; Prabusankar, Ganesan; Dalton Transactions  (2021) –; doi:10.1039/D1DT02827H

data_7708792
_publ_section_title
;
 A gold(i) 1,2,3-triazolylidene complex featuring the interaction between
 gold and methine hydrogen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02827H
_journal_year                    2021
_chemical_formula_moiety         'C30 H27 Au Cl N3'
_chemical_formula_sum            'C30 H27 Au Cl N3'
_chemical_formula_weight         661.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2021-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.912(4)
_cell_angle_beta                 107.590(6)
_cell_angle_gamma                93.543(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0475(7)
_cell_length_b                   10.7852(5)
_cell_length_c                   13.3559(8)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.3930
_cell_measurement_theta_min      2.6930
_cell_volume                     1324.95(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.8469
_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    -49.00   9.00   1.00    5.07    --   19.72 -57.00  30.00   58
  2  \w     21.00  89.00   1.00    5.07    --   19.72  57.00-180.00   68
  3  \w    -10.00  65.00   1.00    5.07    --   19.72  77.00 -90.00   75
  4  \w    -10.00  88.00   1.00    5.07    --   19.72  77.00  90.00   98
  5  \w    -32.00  52.00   1.00    5.07    --   19.72 -90.00 -34.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090773000
_diffrn_orient_matrix_UB_12      -0.0112764000
_diffrn_orient_matrix_UB_13      0.0478688000
_diffrn_orient_matrix_UB_21      -0.0020279000
_diffrn_orient_matrix_UB_22      0.0667290000
_diffrn_orient_matrix_UB_23      0.0202695000
_diffrn_orient_matrix_UB_31      -0.0742713000
_diffrn_orient_matrix_UB_32      -0.0104721000
_diffrn_orient_matrix_UB_33      -0.0255014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10483
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6592
_exptl_crystal_description       block
_exptl_crystal_F_000             644.9432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.0074
_refine_diff_density_min         -1.3737
_refine_diff_density_rms         0.1686
_refine_ls_d_res_high            0.7292
_refine_ls_d_res_low             9.4760
_refine_ls_goodness_of_fit_ref   1.0086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0086
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4980
_reflns_number_total             6064
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt02827h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1324.94(15)
_cod_database_code               7708792
_chemical_oxdiff_formula         C45H60N3AuCl
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C4(H4), C26(H26), C8(H8), C5(H5), C6(H6), C7(H7),
 C30(H30), C29(H29), C27(H27), C28(H28), C24(H24), C20(H20), C23(H23), C22(H22),
  C21(H21)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c), C9(H9a,H9b,H9c)
;
_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 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.825