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_4114692
_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_sum            'C16 H20 Cl F6 N2 P Ru'
_chemical_formula_weight         521.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.1220(18)
_cell_length_b                   12.576(2)
_cell_length_c                   25.593(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3579.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28588
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8248
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.328
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+12.7638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                4489
_reflns_number_total             5220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017482e_s3.cif
_cod_data_source_block           ruhc27
_cod_original_cell_volume        3579.8(10)
_cod_database_code               4114692