Coordination of azol(in)ium dithiocarboxylate ligands to Au(III): unexpected formation of a novel family of cyclometallated Au(III) complexes, DFT calculations and catalytic studies.
Pérez-Ramos, Paula; Mateo, María A; Elorriaga, David; García-Vivó, Daniel; Soengas, Raquel G.; Rodríguez-Solla, Humberto; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9433–9440; doi:10.1039/d4dt01184h

data_7716031
_publ_section_title
;
 Coordination of azol(in)ium dithiocarboxylate ligands to Au(III):
 unexpected formation of a novel family of cyclometallated Au(III)
 complexes, DFT calculations and catalytic studies.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9433
_journal_page_last               9440
_journal_paper_doi               10.1039/d4dt01184h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C47 H62 Au N3 O P S3, 1.5(C8 H10), F6 P'
_chemical_formula_sum            'C59 H77 Au F6 N3 O P2 S3'
_chemical_formula_weight         1313.32
_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     dual
_audit_creation_date             2023-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.283(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3336(14)
_cell_length_b                   30.361(4)
_cell_length_c                   21.123(3)
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.28
_cell_volume                     5923.3(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            220506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.061
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.5481
_exptl_absorpt_correction_T_min  0.4525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8256.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       needle
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         14700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+12.5105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13583
_reflns_number_total             14700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01184h2.cif
_cod_data_source_block           23gso004
_cod_depositor_comments
'Adding full bibliography for 7716029--7716031.cif.'
_cod_original_cell_volume        5923.4(15)
_cod_database_code               7716031
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.642
_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:
 C42(H42), C12(H12), C27(H27), C45(H45), C15(H15), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C40(H40), C20(H20), C38(H38), C32(H32), C22(H22), C35(H35), C4(H4),
 C21(H21), C34(H34), C5(H5), C10(H10), C41(H41), C39(H39), C8(H8), C33(H33),
 C37(H37), C55(H55), C56(H56), C52(H52), C53(H53), C58(H58), C59(H59)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C14(H14A,H14B,
 H14C), C29(H29A,H29B,H29C), C3(H3A,H3B,H3C), C44(H44A,H44B,H44C), C13(H13A,
 H13B,H13C), C43(H43A,H43B,H43C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C50(H50A,H50B,H50C), C57(H57A,H57B,
 H57C), C61(H61A,H61B,H61C)
;
_shelx_res_checksum              51197
_olex2_submission_special_instructions 'No special instructions were received'