Factors that influence the antiproliferative activity of half sandwich Ru(II)-[9]aneS3 coordination compounds: activation kinetics and interaction with guanine derivatives.
Rilak, Ana; Bratsos, Ioannis; Zangrando, Ennio; Kljun, Jakob; Turel, Iztok; Bugarčić, Živadin D; Alessio, Enzo; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11608–11618; doi:10.1039/c2dt31225e

data_7020325
_publ_section_title
;
 Factors that influence the antiproliferative activity of half sandwich
 Ru(II)-[9]aneS3 coordination compounds: activation kinetics and
 interaction with guanine derivatives.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11608
_journal_page_last               11618
_journal_paper_doi               10.1039/c2dt31225e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C18 H26 N6 O3 Ru S3 1+, (P F6 1-), 1.5(H2 O)'
_chemical_formula_sum            'C18 H26 F6 N6 O4.5 P Ru S3'
_chemical_formula_weight         740.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.741(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3000(10)
_cell_length_b                   14.2830(11)
_cell_length_c                   18.1920(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2675.1(4)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       '135mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24838
_diffrn_reflns_theta_full        64.35
_diffrn_reflns_theta_max         64.35
_diffrn_reflns_theta_min         3.94
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    8.272
_exptl_absorpt_correction_T_max  0.3593
_exptl_absorpt_correction_T_min  0.2081
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                2995
_reflns_number_total             4325
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31225e.txt
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H26 F6 N6 O4.50 P Ru S3'
_cod_database_code               7020325