#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:32:02 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060938.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_7060938
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_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       'ω 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/[σ²(Fo²)+(0.0740P)²+7.4000P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
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.
;
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.784
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.32818(10) 0.53577(7) 0.67156(10) 0.0227(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4006(8) 0.6937(5) 0.8030(8) 0.0301(12) Uani 1 1 d . . . . .
Au2 Au 0.76128(10) 0.51443(5) 0.54967(11) 0.0264(2) Uani 1 1 d . . . . .
Cl21 Cl 0.6477(8) 0.4714(5) 0.2957(8) 0.0303(12) Uani 1 1 d . . . . .
Cl22 Cl 0.8896(7) 0.5473(5) 0.8024(7) 0.0307(12) Uani 1 1 d . . . . .
S1 S 0.4026(8) 0.4221(5) 0.8825(7) 0.0263(11) Uani 1 1 d . . . . .
N1 N 0.260(2) 0.4010(12) 0.5539(19) 0.014(3) Uani 1 1 d . U . . .
N2 N 0.271(2) 0.3036(16) 0.610(2) 0.021(3) Uani 1 1 d . . . . .
C2 C 0.337(3) 0.306(2) 0.777(3) 0.028(5) Uani 1 1 d . . . . .
N3 N 0.345(3) 0.2137(15) 0.857(2) 0.028(4) Uani 1 1 d . . . . .
H3A H 0.309624 0.153964 0.806924 0.034 Uiso 1 1 calc R U . . .
H3B H 0.385103 0.211725 0.959951 0.034 Uiso 1 1 calc R U . . .
C10 C 0.189(3) 0.4173(16) 0.402(3) 0.021(4) Uani 1 1 d . U . . .
C11 C 0.179(3) 0.536(2) 0.348(2) 0.024(4) Uani 1 1 d . U . . .
N12 N 0.244(2) 0.6064(17) 0.454(2) 0.025(4) Uani 1 1 d . U . . .
C13 C 0.237(3) 0.7111(16) 0.416(3) 0.023(4) Uani 1 1 d . . . . .
H13 H 0.271243 0.763380 0.496758 0.027 Uiso 1 1 calc R U . . .
C14 C 0.178(3) 0.744(2) 0.258(3) 0.031(5) Uani 1 1 d . . . . .
H14 H 0.181623 0.817507 0.228828 0.037 Uiso 1 1 calc R U . . .
C15 C 0.115(3) 0.6707(16) 0.146(3) 0.023(4) Uani 1 1 d . . . . .
H15 H 0.070942 0.692768 0.040160 0.028 Uiso 1 1 calc R U . . .
C16 C 0.116(3) 0.5596(16) 0.192(3) 0.027(5) Uani 1 1 d . . . . .
H16 H 0.075636 0.504998 0.117183 0.032 Uiso 1 1 calc R U . . .
C21 C 0.131(4) 0.3309(17) 0.296(3) 0.028(5) Uani 1 1 d . . . . .
H21A H 0.083732 0.360069 0.191649 0.042 Uiso 1 1 calc R U . . .
H21B H 0.239797 0.283902 0.274949 0.042 Uiso 1 1 calc R U . . .
H21C H 0.031460 0.289398 0.350364 0.042 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Au1 N12 83.2(7) . . ?
N1 Au1 S1 83.6(5) . . ?
N12 Au1 S1 166.8(6) . . ?
N1 Au1 Cl1 178.4(5) . . ?
N12 Au1 Cl1 95.4(6) . . ?
S1 Au1 Cl1 97.8(2) . . ?
N1 Au1 Au2 90.7(4) . . ?
N12 Au1 Au2 92.5(5) . . ?
S1 Au1 Au2 87.82(15) . . ?
Cl1 Au1 Au2 90.11(15) . . ?
Cl21 Au2 Cl22 175.9(2) . . ?
Cl21 Au2 Au1 87.93(14) . . ?
Cl22 Au2 Au1 94.92(14) . . ?
C2 S1 Au1 95.2(8) . . ?
N2 N1 C10 119.0(16) . . ?
N2 N1 Au1 127.4(12) . . ?
C10 N1 Au1 113.6(13) . . ?
N1 N2 C2 109.5(17) . . ?
N3 C2 N2 117(2) . . ?
N3 C2 S1 118.4(18) . . ?
N2 C2 S1 124.2(17) . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 C10 C21 122.5(19) . . ?
N1 C10 C11 114.9(18) . . ?
C21 C10 C11 122.5(18) . . ?
N12 C11 C16 125(2) . . ?
N12 C11 C10 116.4(18) . . ?
C16 C11 C10 119(2) . . ?
C11 N12 C13 120(2) . . ?
C11 N12 Au1 111.8(16) . . ?
C13 N12 Au1 128.3(17) . . ?
N12 C13 C14 120(2) . . ?
N12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 118(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 117(2) . . ?
C11 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 N1 1.984(16) . ?
Au1 N12 2.054(19) . ?
Au1 S1 2.274(6) . ?
Au1 Cl1 2.290(5) . ?
Au1 Au2 3.2361(10) . ?
Au2 Cl21 2.264(6) . ?
Au2 Cl22 2.268(6) . ?
S1 C2 1.74(3) . ?
N1 N2 1.30(2) . ?
N1 C10 1.34(2) . ?
N2 C2 1.43(3) . ?
C2 N3 1.31(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C10 C21 1.43(3) . ?
C10 C11 1.54(3) . ?
C11 N12 1.30(3) . ?
C11 C16 1.37(3) . ?
N12 C13 1.34(3) . ?
C13 C14 1.40(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.35(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.43(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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
_geom_hbond_publ_flag
N3 H3A Cl21 0.88 2.44 3.26(2) 155.1 2_646 yes
N3 H3B Cl1 0.88 2.45 3.29(2) 160.1 2_647 yes
C13 H13 Cl1 0.95 2.77 3.33(2) 118.7 . yes
C14 H14 Cl22 0.95 2.91 3.84(3) 165.0 2_656 yes
C16 H16 Cl22 0.95 2.91 3.53(3) 123.9 1_454 yes
C21 H21B Cl1 0.98 2.85 3.81(2) 166.5 2_646 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 N2 C2 -175.8(16) . . . . ?
Au1 N1 N2 C2 1(2) . . . . ?
N1 N2 C2 N3 175.9(19) . . . . ?
N1 N2 C2 S1 -2(2) . . . . ?
Au1 S1 C2 N3 -176.0(17) . . . . ?
Au1 S1 C2 N2 2.4(17) . . . . ?
N2 N1 C10 C21 -3(3) . . . . ?
Au1 N1 C10 C21 179.9(16) . . . . ?
N2 N1 C10 C11 178.7(16) . . . . ?
Au1 N1 C10 C11 1(2) . . . . ?
N1 C10 C11 N12 1(3) . . . . ?
C21 C10 C11 N12 -177(2) . . . . ?
N1 C10 C11 C16 177.0(18) . . . . ?
C21 C10 C11 C16 -1(3) . . . . ?
C16 C11 N12 C13 6(3) . . . . ?
C10 C11 N12 C13 -178.8(17) . . . . ?
C16 C11 N12 Au1 -178.7(16) . . . . ?
C10 C11 N12 Au1 -3(2) . . . . ?
C11 N12 C13 C14 -7(3) . . . . ?
Au1 N12 C13 C14 178.9(15) . . . . ?
N12 C13 C14 C15 5(3) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
N12 C11 C16 C15 -3(3) . . . . ?
C10 C11 C16 C15 -178.2(17) . . . . ?
C14 C15 C16 C11 1(3) . . . . ?
