Thio-iso-phthalamide pincer ligand-driven oxidative addition of a C-Br bond to gold(I): synthesis and studies of SCS-gold(III) pincer complexes.
Raju, Saravanan; Sharangi, Sanhati; Singh, Harkesh B.; Prabhuraj, R. S.; Srivastava, Rohit; Butcher, Ray J.; Kumar, Sangit; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13235–13245; doi:10.1039/d5dt00916b

data_7719572
_publ_section_title
;
 Thio-iso-phthalamide pincer ligand-driven oxidative addition of a C-Br
 bond to gold(I): synthesis and studies of SCS-gold(III) pincer complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13235
_journal_page_last               13245
_journal_paper_doi               10.1039/d5dt00916b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H47 Br N2 S2'
_chemical_formula_sum            'C36 H47 Br N2 S2'
_chemical_formula_weight         651.78
_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
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                72.789(3)
_cell_angle_beta                 82.526(3)
_cell_angle_gamma                67.346(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3397(4)
_cell_length_b                   12.6756(5)
_cell_length_c                   15.3232(5)
_cell_measurement_reflns_used    14564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3990
_cell_measurement_theta_min      1.8970
_cell_volume                     1770.06(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This dataset was non-merohedrally twinned. However the minor
component could not be integrated successfully so the data was integrated
using the major component only. Due the twinning the Rint value is higher
than normal.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.200
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0862
_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^)+(0.1101P)^2^+2.0539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5962
_reflns_number_total             9130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00916b2.cif
_cod_data_source_block           Compound_4
_cod_database_code               7719572
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              93820
_shelx_hkl_checksum              35151