Synthesis, characterization, and antitumor properties of Au(i)-thiourea complexes.
Yu, Bingqiong; Liu, Yanhong; Peng, Xian; Hua, Siyu; Zhou, Gangcheng; Yan, Kun; Liu, Yi; Metallomics : integrated biometal science 12 (2020) 104–113; doi:10.1039/c9mt00232d

data_1552917
_publ_section_title
;
 Synthesis, characterization, and antitumor properties of Au(i)-thiourea
 complexes.
;
_journal_issue                   1
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              104
_journal_page_last               113
_journal_paper_doi               10.1039/c9mt00232d
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '2(C15 H12 Au0.5 Cl2 N2 S), C F3 O3 S, C3 H7'
_chemical_formula_sum            'C34 H31 Au Cl4 F3 N4 O3 S3'
_chemical_formula_weight         1035.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-08
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2211(10)
_cell_length_b                   18.9776(10)
_cell_length_c                   11.1500(6)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.40
_cell_volume                     3855.6(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41889
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.133
_diffrn_reflns_theta_min         1.549
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
; 
 Flack x determined using 3993 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.001(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         12623
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.6352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                10312
_reflns_number_total             12623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mt00232d2.cif
_cod_data_source_block           t
_cod_depositor_comments          'Adding full bibliography for 1552917.cif.'
_cod_database_code               1552917
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.672
_shelx_estimated_absorpt_t_min   0.564
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C1S-C2S = C3S-C2S 
 1.51 with sigma of 0.01 
 C3S_$1-C3S 
 1.51 with sigma of 0.01 
 C2S-C1S = C3S-C2S 
 1.51 with sigma of 0.01 
 C1S-C3S 
 2.54 with sigma of 0.02 
 C3S_$1-C2S 
 2.54 with sigma of 0.02 
 C3S-C2S_$1 
 2.54 with sigma of 0.02 
 C3S-C1S 
 2.54 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C1S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of 
0.005 and sigma for terminal atoms of 0.01 
4.a Secondary CH2 refined with riding coordinates: 
 C17(H17A,H17B), C2(H2A,H2B), C3(H3A,H3B), C18(H18A,H18B), C3S(H3SA,H3SB), 
 C2S(H2SA,H2SB) 
4.b Aromatic/amide H refined with riding coordinates: 
 C11(H11), C9(H9), C14(H14), C27(H27), C30(H30), C12(H12), C21(H21), C26(H26), 
 C24(H24), C23(H23), C20(H20), C5(H5), C8(H8), C6(H6), C29(H29), C15(H15) 
4.c Idealised Me refined as rotating group: 
 C1S(H1SA,H1SB,H1SC) 
;
_shelx_res_checksum              15885
_olex2_submission_special_instructions 'No special instructions were received'