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_4121584
_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_formula_moiety         'C22 H18 Au N6, F6 P, C2 H3 N'
_chemical_formula_sum            'C24 H21 Au F6 N7 P'
_chemical_formula_weight         749.41
_chemical_name_systematic
; 
(12,13,14,15-tetrahydro-6,9:18,21-diepimino[1,6]diazacycloctadecino[12,13-b]-
quinoxalinato]gold(III) hexafluorophosphate(V) mono(acetonitrile) solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   43.9022(11)
_cell_length_b                   6.7597(2)
_cell_length_c                   48.8964(12)
_cell_measurement_reflns_used    508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.35
_cell_measurement_theta_min      27.0
_cell_volume                     14510.8(7)
_computing_cell_refinement       'Bruker X8 Prospector software'
_computing_data_collection       'Bruker X8 Prospector software'
_computing_data_reduction        'Bruker SAINT software'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., OLEX2: A complete structure solution, refinement and analysis program (2009). J. Appl. Cryst., 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec IMuS '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            101016
_diffrn_reflns_theta_full        67.0
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.760
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.3097
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction. (1996)  Siemens Industrial Automation, Inc.: Madison, WI.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.016
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2114
_refine_ls_number_reflns         24413
_refine_ls_number_restraints     2247
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+102.1494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                20623
_reflns_number_total             24413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412350f_si_001.cif
_cod_data_source_block           Cpd3_(Bu_bridge)
_cod_depositor_comments
'Adding full bibliography for 4121582--4121584.cif.'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4121584