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_4114694
_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_compound_source
;
?
;
_chemical_formula_moiety         '[RuL(Ph-Ph)(en)](PF6)2.3.75H2O '
_chemical_formula_sum            'C24 H38.5 F12 N7 O8.75 P2 Ru'
_chemical_formula_weight         956.11
_space_group_IT_number           1
_symmetry_cell_setting           'triclinic, twinned via 2[100]'
_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
_audit_creation_date             01-21-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                103.254(4)
_cell_angle_beta                 92.885(4)
_cell_angle_gamma                90.983(4)
_cell_formula_units_Z            2
_cell_length_a                   8.850(3)
_cell_length_b                   11.543(4)
_cell_length_c                   17.556(5)
_cell_measurement_reflns_used    4700
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1742.7(10)
_computing_cell_refinement
; 
 SAINT (Siemens ,1995) 
;
_computing_data_collection
; 
 SMART (Siemens, 1993) 
;
_computing_data_reduction
; 
 SAINT (Siemens ,1995) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et all 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et all 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Bruker SMART 
;
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15344
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS (Siemens, 1996) (point group 1) 
;
_exptl_crystal_colour            ' needle '
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       ' yellow '
_exptl_crystal_F_000             964.994
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9810
_refine_ls_hydrogen_treatment    noref/riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         6014
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.049335
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 2.30    -.540E-01 1.84    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0695
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                6014
_reflns_number_total             13891
_reflns_threshold_expression     >4.00\s(I)
_cod_data_source_file            ja017482e_s5.cif
_cod_data_source_block           ruhc42
_cod_original_cell_volume        1742.6
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C24 H38.5 F12 N7 O8.75 P2 Ru1  '
_cod_database_code               4114694