Organometallic Ruthenium(II) Diamine Anticancer Complexes: Arene-Nucleobase Stacking and Stereospecific Hydrogen-Bonding in Guanine Adducts
Haimei Chen; John A. Parkinson; Simon Parsons; Robert A. Coxall; Robert O. Gould; Peter J. Sadler; Journal of the American Chemical Society 124 (2002) 3064–3082; doi:10.1021/ja017482e

data_4114693
_publ_section_title
;
 Organometallic Ruthenium(II) Diamine Anticancer Complexes:
 Arene-Nucleobase Stacking and Stereospecific Hydrogen-Bonding in Guanine
 Adducts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3064
_journal_page_last               3082
_journal_paper_doi               10.1021/ja017482e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         '[Ru(C12H10)(NH2CH2CH2NH2)(L)]2PF6.MeOH]'
_chemical_formula_sum            'C22 H31 F12 N7 O2 P2 Ru'
_chemical_formula_weight         816.55
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.613(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2927(14)
_cell_length_b                   15.9583(17)
_cell_length_c                   15.0878(16)
_cell_measurement_reflns_used    5482
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57
_cell_measurement_theta_min      6
_cell_volume                     3033.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18726
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       Block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.005
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+15.5131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                6837
_reflns_number_total             7375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017482e_s4.cif
_cod_data_source_block           pjhc01
_cod_database_code               4114693