New Acridine Thiourea Gold(I) Anticancer Agents: Targeting the Nucleus and Inhibiting Vasculogenic Mimicry.
Pérez, Sergio A; de Haro, Concepción; Vicente, Consuelo; Donaire, Antonio; Zamora, Ana; Zajac, Juraj; Kostrhunova, Hana; Brabec, Viktor; Bautista, Delia; Ruiz, José; ACS chemical biology 12 (2017) 1524–1537; doi:10.1021/acschembio.7b00090

data_4514088
_publ_section_title
;
 New Acridine Thiourea Gold(I) Anticancer Agents: Targeting the Nucleus
 and Inhibiting Vasculogenic Mimicry.
;
_journal_issue                   6
_journal_name_full               'ACS chemical biology'
_journal_page_first              1524
_journal_page_last               1537
_journal_paper_doi               10.1021/acschembio.7b00090
_journal_volume                  12
_journal_year                    2017
_chemical_formula_sum            'C33 H28 Au F6 N3 P2 S'
_chemical_formula_weight         871.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.3245(5)
_cell_angle_beta                 95.4554(5)
_cell_angle_gamma                92.1864(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5075(4)
_cell_length_b                   10.8348(5)
_cell_length_c                   16.6081(7)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.57
_cell_volume                     1630.65(12)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_data_collection       'APEX2 2013.2 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brilliance microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78121
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.736
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    'NH free, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0197P)^2^+1.2185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                9228
_reflns_number_total             10012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cb7b00090_si_002.cif
_cod_data_source_block           chg115
_cod_depositor_comments
;
          Adding full bibliography for 4514088.cif.

2020-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         435.78
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C16.50 H14 Au0.50 F3 N1.50 P S0.50'
_cod_database_code               4514088