Gold(III) Macrocycles: Nucleotide-Specific Unconventional Catalytic Inhibitors of Human Topoisomerase I.
Akerman, Kate J.; Fagenson, Alexander M.; Cyril, Vidusha; Taylor, Michael; Muller, Mark T.; Akerman, Matthew P.; Munro, Orde Q.; Journal of the American Chemical Society 136 (2014) 5670–; doi:10.1021/ja412350f

data_4121583
_publ_section_title
;
 Gold(III) Macrocycles: Nucleotide-Specific Unconventional Catalytic
 Inhibitors of Human Topoisomerase I.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5670
_journal_paper_doi               10.1021/ja412350f
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H20 Au N6, C F3 O3 S'
_chemical_formula_sum            'C24 H20 Au F3 N6 O3 S'
_chemical_formula_weight         726.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-09-06T10:15:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.057(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.092(5)
_cell_length_b                   25.520(5)
_cell_length_c                   13.625(5)
_cell_measurement_reflns_used    7050
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.9995
_cell_measurement_theta_min      2.7666
_cell_volume                     5195(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0369359
_diffrn_orient_matrix_UB_12      -0.0151743
_diffrn_orient_matrix_UB_13      0.0385859
_diffrn_orient_matrix_UB_21      0.0294287
_diffrn_orient_matrix_UB_22      0.0208665
_diffrn_orient_matrix_UB_23      0.0059137
_diffrn_orient_matrix_UB_31      -0.0050878
_diffrn_orient_matrix_UB_32      0.0103101
_diffrn_orient_matrix_UB_33      0.0449208
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18989
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    5.804
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.40377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.743
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                5727
_reflns_number_total             7796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412350f_si_001.cif
_cod_data_source_block           Cpd_2b_(Me2Pr_bridge)
_cod_depositor_comments
'Adding full bibliography for 4121582--4121584.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4121583