Gold(III) Complexes of Pyridyl- and Isoquinolylamido Ligands: Structural, Spectroscopic, and Biological Studies of a New Class of Dual Topoisomerase I and II Inhibitors
Colin R. Wilson; Alexander M. Fagenson; Wanvipa Ruangpradit; Mark T. Muller; Orde Q. Munro; Inorganic Chemistry 52 (2013) 7889–7906; doi:10.1021/ic400339z

data_4335441
_publ_section_title
;
 Gold(III) Complexes of Pyridyl- and Isoquinolylamido Ligands: Structural,
 Spectroscopic, and Biological Studies of a New Class of Dual
 Topoisomerase I and II Inhibitors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7889
_journal_page_last               7906
_journal_paper_doi               10.1021/ic400339z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C15 H15 Au Cl2 N4 O2'
_chemical_formula_sum            'C15 H15 Au Cl2 N4 O2'
_chemical_formula_weight         551.18
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-04-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.350(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.188(5)
_cell_length_b                   10.192(5)
_cell_length_c                   15.132(5)
_cell_measurement_reflns_used    12699
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.1157
_cell_measurement_theta_min      2.6927
_cell_volume                     1722.5(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Xcalibur 2 CCD (Oxford Diffraction)'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.13
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    8.866
_exptl_absorpt_correction_T_max  0.2983
_exptl_absorpt_correction_T_min  0.0760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_description       amorphous
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4240
_reflns_number_total             6154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400339z_si_002_3.cif
_cod_data_source_block           Compound_2
_cod_database_code               4335441