Targeting the DNA-topoisomerase complex in a double-strike approach with a topoisomerase inhibiting moiety and covalent DNA binder
Andrea Kurzwernhart; Wolfgang Kandioller; Caroline Bartel; Simone Baechler; Robert Trondl; Gerhard Muehlgassner; Michael A. Jakupec; Vladimir B. Arion; Doris Marko; Bernhard K. Keppler; Christian G. Hartinger; Chem.Commun. 48 (2012) 4839–; doi:10.1039/c2cc31040f

data_7107661
_publ_section_title
;
 Targeting the DNA-topoisomerase complex in a double-strike approach with
 a topoisomerase inhibiting moiety and covalent DNA binder
;
_journal_name_full               Chem.Commun.
_journal_page_first              4839
_journal_paper_doi               10.1039/c2cc31040f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C26 H25 Cl O3 Ru, C H4 O'
_chemical_formula_sum            'C27 H29 Cl O4 Ru'
_chemical_formula_weight         554.02
_chemical_name_systematic
;
Chlorido[3-(oxo-kappaO)-2-(4-methylphenyl)-chromen-4(1H)-
onato-kappaO](hapto^6^-p-cymene)ruthenium(II)
;
_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                74.879(5)
_cell_angle_beta                 73.366(4)
_cell_angle_gamma                89.101(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8882(5)
_cell_length_b                   11.9690(9)
_cell_length_c                   13.5794(11)
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.70
_cell_volume                     1183.49(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0813
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33858
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3910
_reflns_number_total             5420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31040f.txt
_cod_data_source_block           ANKU008
_cod_original_cell_volume        1183.49(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107661