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_4338687
_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         'C19 H24 Cl N5 O Ru S, 2(C F3 O3 S)'
_chemical_formula_sum            'C21 H24 Cl F6 N5 O7 Ru S3'
_chemical_formula_weight         805.15
_chemical_name_common
;
 [(4'-chloro-terpyridine)(ethylenediamine)(dmso-S)ruthenium(II)] bis(triflate)
;
_chemical_name_systematic
;
[(4'-chloro-2,2':6',2''-terpyridine)(1,2-diaminoethane)
(dimethylsulfoxide-S)ruthenium(II)] bis(trifluoromethanesulfonate)
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                72.481(2)
_cell_angle_beta                 83.636(2)
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_cell_formula_units_Z            4
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_cell_length_b                   14.7584(3)
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_cell_measurement_reflns_used    4146
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9145
_cell_measurement_theta_min      2.7237
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_number            13037
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.848
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_exptl_absorpt_correction_T_min  0.8566
_exptl_absorpt_correction_type   multi-scan
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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    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         13037
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0959
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_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                9058
_reflns_number_total             13037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5005215_si_002.cif
_cod_data_source_block           6OTf
_cod_depositor_comments
'Adding full bibliography for 4338685--4338688.cif.'
_cod_original_cell_volume        3208.17(12)
_cod_database_code               4338687