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_7719575
_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 H46 Au Br0.25 Cl0.75 N2 S2, C2 H6 O S'
_chemical_formula_sum            'C38 H52 Au Br0.24 Cl0.76 N2 O S3'
_chemical_formula_weight         892.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-13 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.511(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1186(6)
_cell_length_b                   10.7299(3)
_cell_length_c                   23.2106(8)
_cell_measurement_reflns_used    14949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4380
_cell_measurement_theta_min      1.9290
_cell_volume                     4087.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43119
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.830
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             1801
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Flack x determined using 5413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         19762
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0576
_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/[\s^2^(Fo^2^)+(0.0237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                16526
_reflns_number_total             19762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00916b2.cif
_cod_data_source_block           complex_6
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7719575
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              14836
_shelx_hkl_checksum              10677