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_4114696
_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(C14H12)(NH2CH2CH2NH2)(L)][PF6]2.2MeOH'
_chemical_formula_sum            'C25 H37 F12 N7 O3 P2 Ru'
_chemical_formula_weight         874.63
_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                73.957(2)
_cell_angle_beta                 79.483(2)
_cell_angle_gamma                84.977(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6486(17)
_cell_length_b                   12.317(2)
_cell_length_c                   13.006(2)
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58
_cell_measurement_theta_min      5
_cell_volume                     1610.6(4)
_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 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14510
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       Block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    'riding, rotating groups me,freely refined H1X'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                7006
_reflns_number_total             7540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017482e_s7.cif
_cod_data_source_block           ruhc43
_cod_original_cell_volume        1610.7(4)
_cod_database_code               4114696