Triethylphosphinegold(I) Complexes with Secnidazole-Derived Thiosemicarbazones: Cytotoxic Activity against HCT-116 Colorectal Cancer Cells under Hypoxia Conditions.
Oliveira, Ana P. A.; Freitas, Jennifer T. J.; Diniz, Renata; Pessoa, Claudia; Maranhão, Sarah S; Ribeiro, Juliana M.; Souza-Fagundes, Elaine M; Beraldo, Heloisa; ACS omega 5 (2020) 2939–2946; doi:10.1021/acsomega.9b03778

data_4517387
_publ_section_title
;
 Triethylphosphinegold(I) Complexes with Secnidazole-Derived
 Thiosemicarbazones: Cytotoxic Activity against HCT-116 Colorectal Cancer
 Cells under Hypoxia Conditions.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              2939
_journal_page_last               2946
_journal_paper_doi               10.1021/acsomega.9b03778
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C9 H14 N6 O2 S'
_chemical_formula_weight         270.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-08-27T13:33:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.139(5)
_cell_angle_beta                 81.378(4)
_cell_angle_gamma                68.290(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1536(4)
_cell_length_b                   8.7320(6)
_cell_length_c                   9.8349(5)
_cell_measurement_reflns_used    6638
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.033
_cell_measurement_theta_min      3.18
_cell_volume                     642.57(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0481756
_diffrn_orient_matrix_UB_12      0.0234034
_diffrn_orient_matrix_UB_13      -0.0561356
_diffrn_orient_matrix_UB_21      -0.030654
_diffrn_orient_matrix_UB_22      0.0839359
_diffrn_orient_matrix_UB_23      0.0229442
_diffrn_orient_matrix_UB_31      0.0756547
_diffrn_orient_matrix_UB_32      0.0081349
_diffrn_orient_matrix_UB_33      -0.0406646
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.117
_diffrn_reflns_theta_min         2.513
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         14624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.4793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.196
_reflns_Friedel_coverage         0
_reflns_number_gt                11169
_reflns_number_total             14624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b03778_si_001.cif
_cod_data_source_block           bg35
_cod_depositor_comments
'Adding full bibliography for 4517386--4517387.cif.'
_cod_database_code               4517387
_shelx_res_checksum              1066
_shelx_hkl_checksum              74761