Synthesis, structures, and DFT analysis of gold complexes containing a thiosemicarbazone ligand
Mageed, Ahmed Hassoon; Al-Ameed, Karrar; New Journal of Chemistry 45 (2021) 18433–18442; doi:10.1039/D1NJ03647E

data_7060938
_publ_section_title
;
 Synthesis, structures, and DFT analysis of gold complexes containing a
 thiosemicarbazone ligand
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18433
_journal_page_last               18442
_journal_paper_doi               10.1039/D1NJ03647E
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H9 Au Cl N4 S, Au Cl2'
_chemical_formula_sum            'C8 H9 Au2 Cl3 N4 S'
_chemical_formula_weight         693.53
_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-2018/1
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.355(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0766(2)
_cell_length_b                   12.4355(3)
_cell_length_c                   8.0835(4)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.407
_cell_measurement_theta_min      2.513
_cell_volume                     711.34(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304774339
_diffrn_orient_matrix_UB_12      -0.0273343527
_diffrn_orient_matrix_UB_13      0.0720464641
_diffrn_orient_matrix_UB_21      0.0106652034
_diffrn_orient_matrix_UB_22      -0.0499532463
_diffrn_orient_matrix_UB_23      -0.0413493952
_diffrn_orient_matrix_UB_31      0.0948810337
_diffrn_orient_matrix_UB_32      -0.0031494441
_diffrn_orient_matrix_UB_33      0.0283362188
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15052
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.508
_diffrn_reflns_theta_min         2.520
_exptl_absorpt_coefficient_mu    21.296
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.46182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.238
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.012
_refine_diff_density_max         8.038
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.405
_refine_ls_abs_structure_details
;
 Flack x determined using 1442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0740P)^2^+7.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                3893
_reflns_number_total             4783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03647e2.cif
_cod_data_source_block           ah46c
_cod_depositor_comments
'Adding full bibliography for 7060937--7060939.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7060938
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.784
_shelx_res_checksum              38439