Kinetic and mechanistic study on the reactions of ruthenium(ii) chlorophenyl terpyridine complexes with nucleobases, oligonucleotides and DNA.
Milutinović, Milan M; Elmroth, Sofi K. C.; Davidović, Goran; Rilak, Ana; Klisurić, Olivera R; Bratsos, Ioannis; Bugarčić, Živadin D; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2360–2369; doi:10.1039/c6dt04254f

data_7041603
_publ_section_title
;
 Kinetic and mechanistic study on the reactions of ruthenium(ii)
 chlorophenyl terpyridine complexes with nucleobases, oligonucleotides and
 DNA.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2360
_journal_page_last               2369
_journal_paper_doi               10.1039/c6dt04254f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C31 H22 Cl3 N5 O0 Ru'
_chemical_formula_weight         671.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                80.307(3)
_cell_angle_beta                 84.555(4)
_cell_angle_gamma                69.904(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6319(6)
_cell_length_b                   11.2402(5)
_cell_length_c                   14.0886(5)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2120
_cell_measurement_theta_min      3.2710
_cell_volume                     1557.33(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'Sheldrick GM (2015) Acta Crystallogr A 71:3--8'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11955
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.037
_diffrn_reflns_theta_min         2.466
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5093
_reflns_number_total             7064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04254f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7041603.cif.'
_cod_database_code               7041603
_oxdiff_exptl_absorpt_empirical_full_min 0.955
_oxdiff_exptl_absorpt_empirical_full_max 1.073
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              32778