New Water-Soluble Ruthenium(II) Terpyridine Complexes for Anticancer Activity: Synthesis, Characterization, Activation Kinetics, and Interaction with Guanine Derivatives.
Rilak, Ana; Bratsos, Ioannis; Zangrando, Ennio; Kljun, Jakob; Turel, Iztok; Bugarčić, Zivadin D; Alessio, Enzo; Inorganic chemistry 53 (2014) 6113–6126; doi:10.1021/ic5005215

data_4338688
_publ_section_title
;
 New Water-Soluble Ruthenium(II) Terpyridine Complexes for Anticancer
 Activity: Synthesis, Characterization, Activation Kinetics, and
 Interaction with Guanine Derivatives.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6113
_journal_page_last               6126
_journal_paper_doi               10.1021/ic5005215
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C27 H24 Cl N5 O Ru S, 2(C F3 O3 S)'
_chemical_formula_sum            'C29 H24 Cl F6 N5 O7 Ru S3'
_chemical_formula_weight         901.23
_chemical_name_common
;
 [(4'-chloro-terpyridine)(bipyridine)(dmso-S)ruthenium(II)] bis(triflate)
;
_chemical_name_systematic
;
[(4'-chloro-2,2':6',2''-terpyridine)(2,2'-bipyridine)
(dimethylsulfoxide-S)ruthenium(II)] bis(trifluoromethanesulfonate)
;
_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                 116.406(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1168(5)
_cell_length_b                   8.8764(2)
_cell_length_c                   21.5672(5)
_cell_measurement_reflns_used    11987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.6800
_cell_measurement_theta_min      4.5320
_cell_volume                     3449.33(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21948
_diffrn_reflns_theta_full        74.50
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    6.871
_exptl_absorpt_correction_T_max  0.3403
_exptl_absorpt_correction_T_min  0.2323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.083
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+78.8467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                6615
_reflns_number_total             7037
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5005215_si_002.cif
_cod_data_source_block           8OTf
_cod_depositor_comments
'Adding full bibliography for 4338685--4338688.cif.'
_cod_original_cell_volume        3449.33(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4338688