#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:32:02 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060937.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060937
loop_
_publ_author_name
'Mageed, Ahmed Hassoon'
'Al-Ameed, Karrar'
_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_formula_moiety         'C16 H20 Au N8 S2, Cl, 3(H2 O)'
_chemical_formula_sum            'C16 H26 Au Cl N8 O3 S2'
_chemical_formula_weight         674.98
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25zbyg
_audit_creation_date             2016-04-07T09:22:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.986(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.210(2)
_cell_length_b                   7.1384(18)
_cell_length_c                   23.224(3)
_cell_measurement_reflns_used    710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.723
_cell_measurement_theta_min      4.024
_cell_volume                     2541.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0704786
_diffrn_orient_matrix_UB_12      -0.0968611
_diffrn_orient_matrix_UB_13      -0.0207358
_diffrn_orient_matrix_UB_21      0.0601295
_diffrn_orient_matrix_UB_22      0.1712357
_diffrn_orient_matrix_UB_23      0.0212609
_diffrn_orient_matrix_UB_31      0.0389723
_diffrn_orient_matrix_UB_32      -0.0887254
_diffrn_orient_matrix_UB_33      0.0635559
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4940
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         67.268
_diffrn_reflns_theta_min         4.026
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.668
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.372
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                1322
_reflns_number_total             2241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03647e2.cif
_cod_data_source_block           ah42b
_cod_depositor_comments
'Adding full bibliography for 7060937--7060939.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5 1 0.5 0.0732(5) Uani 1 d . .
Cl1 Cl 0.3552(11) 0.610(3) 0.2505(4) 0.149(6) Uani 0.5 d . .
S1 S 0.4556(3) 0.8680(9) 0.40632(18) 0.0838(15) Uani 1 d . .
C1 C 0.5465(11) 0.846(3) 0.3827(7) 0.069(4) Uani 1 d . .
N1 N 0.5342(9) 0.769(2) 0.3304(5) 0.081(4) Uani 1 d . .
H1A H 0.5786 0.749 0.3173 0.097 Uiso 1 calc . .
H1B H 0.4813 0.7351 0.3078 0.097 Uiso 1 calc . .
N2 N 0.6230(7) 0.898(2) 0.4179(6) 0.063(3) Uani 1 d . .
H2 H 0.6303 0.945 0.4542 0.076 Uiso 1 calc . .
N3 N 0.6933(8) 0.878(2) 0.3963(6) 0.069(4) Uani 1 d . .
C4 C 0.7688(11) 0.918(3) 0.4306(8) 0.079(5) Uani 1 d . .
C40 C 0.8413(11) 0.883(4) 0.4015(9) 0.087(6) Uani 1 d . .
H40A H 0.8168 0.8131 0.3634 0.131 Uiso 1 calc . .
H40B H 0.8887 0.8104 0.4297 0.131 Uiso 1 calc . .
H40C H 0.864 1.0034 0.393 0.131 Uiso 1 calc . .
C41 C 0.7967(9) 1.004(3) 0.4912(7) 0.071(4) Uani 1 d . .
N42 N 0.7369(7) 1.010(2) 0.5215(6) 0.068(3) Uani 1 d . .
C43 C 0.7631(12) 1.075(3) 0.5775(8) 0.078(5) Uani 1 d . .
H43 H 0.7224 1.0779 0.5991 0.094 Uiso 1 calc . .
C44 C 0.8451(10) 1.137(3) 0.6058(8) 0.075(5) Uani 1 d . .
H44 H 0.8592 1.1941 0.6447 0.09 Uiso 1 calc . .
C45 C 0.9070(9) 1.118(3) 0.5792(8) 0.078(5) Uani 1 d . .
H45 H 0.9659 1.15 0.6008 0.094 Uiso 1 calc . .
C46 C 0.8852(10) 1.054(3) 0.5225(9) 0.086(7) Uani 1 d . .
H46 H 0.9281 1.0415 0.5029 0.103 Uiso 1 calc . .
O1 O 0.455(2) 0.242(4) 0.2794(13) 0.121(11) Uani 0.5 d A 1
O2 O 0.302(4) 0.150(10) 0.238(2) 0.21(2) Uiso 0.5 d B 2
O3 O 0.322(3) -0.002(7) 0.240(2) 0.145(14) Uiso 0.5 d C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 2 0.0103
0 0 -2 0.0103
0 -1 0 0.0722
0 1 0 0.0929
1 0 0 0.0077
-1 0 0 0.0062
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Au1 S1 180 5_676 . ?
C1 S1 Au1 107.7(6) . . ?
N1 C1 N2 122.6(14) . . ?
N1 C1 S1 116.6(13) . . ?
N2 C1 S1 120.7(11) . . ?
C1 N1 H1A 120 . . ?
C1 N1 H1B 120 . . ?
H1A N1 H1B 120 . . ?
C1 N2 N3 118.0(13) . . ?
C1 N2 H2 121 . . ?
N3 N2 H2 121 . . ?
C4 N3 N2 119.3(14) . . ?
N3 C4 C41 129.5(15) . . ?
N3 C4 C40 114.0(16) . . ?
C41 C4 C40 116.4(16) . . ?
C4 C40 H40A 109.5 . . ?
C4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N42 C41 C46 119.5(16) . . ?
N42 C41 C4 117.3(14) . . ?
C46 C41 C4 122.5(15) . . ?
C43 N42 C41 117.7(14) . . ?
N42 C43 C44 123.1(16) . . ?
N42 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C45 C44 C43 120.4(18) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 119.5(15) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 119.3(15) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S1 2.263(4) 5_676 ?
Au1 S1 2.263(4) . ?
S1 C1 1.738(16) . ?
C1 N1 1.291(19) . ?
C1 N2 1.30(2) . ?
N1 H1A 0.88 . ?
N1 H1B 0.88 . ?
N2 N3 1.394(15) . ?
N2 H2 0.88 . ?
N3 C4 1.26(2) . ?
C4 C41 1.47(3) . ?
C4 C40 1.55(2) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 N42 1.370(19) . ?
C41 C46 1.43(2) . ?
N42 C43 1.31(2) . ?
C43 C44 1.35(2) . ?
C43 H43 0.95 . ?
C44 C45 1.35(2) . ?
C44 H44 0.95 . ?
C45 C46 1.33(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl1 0.88 2.39 3.196(19) 152.5 2_655
N1 H1B Cl1 0.88 2.23 3.11(2) 171.8 .
N2 H2 N42 0.88 1.97 2.636(18) 131.2 .
C43 H43 S1 0.95 2.87 3.707(18) 147.1 5_676
