NHC-Au-xanthate complexes.
Chakraborty, Supratim; Gorski, Aleksander; Danylyuk, Oksana; Niemirowicz-Laskowska, Katarzyna; Car, Halina; Michalak, Michał; Chemical communications (Cambridge, England) 61 (2025) 1697–1700; doi:10.1039/d4cc05193a

data_7134090
_publ_section_title
;
 NHC-Au-xanthate complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1697
_journal_page_last               1700
_journal_paper_doi               10.1039/d4cc05193a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C34 H33 Au N2 O S2, C H2 Cl2'
_chemical_formula_sum            'C35 H35 Au Cl2 N2 O S2'
_chemical_formula_weight         831.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
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_cell_length_b                   8.40690(10)
_cell_length_c                   51.1168(5)
_cell_measurement_reflns_used    38763
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      69.8860
_cell_measurement_theta_min      2.7960
_cell_volume                     13594.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            165391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.979
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.962
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.31980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.589
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0767
_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^)+(0.0128P)^2^+1304.1002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.1972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10906
_reflns_number_total             12423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05193a3.cif
_cod_data_source_block           shelx_CCDC11
_cod_depositor_comments
'Adding full bibliography for 7134079--7134090.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7134090
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              74755
_shelx_hkl_checksum              53759