Design of photoactivatable metallodrugs: Selective and rapid light-induced ligand dissociation from half-sandwich [Ru([9]aneS3)(N-N')(py)]2+ complexes
Giulio Ragazzon; Ioannis Bratsos; Enzo Alessio; Luca Salassa; Abraha Habtemariam; Ruth J. McQuitty; Guy J. Clarkson; Peter J. Sadler; Inorganica Chimica Acta 393 (2012) 230–238; doi:10.1016/j.ica.2012.06.031

data_1512671
_publ_section_title
;
 Design of photoactivatable metallodrugs: Selective and rapid
 light-induced ligand dissociation from half-sandwich
 [Ru([9]aneS3)(N-N')(py)]2+ complexes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              230
_journal_page_last               238
_journal_paper_doi               10.1016/j.ica.2012.06.031
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C21 H25 N3 Ru S3, 2(F6 P)'
_chemical_formula_sum            'C21 H25 F12 N3 P2 Ru S3'
_chemical_formula_weight         806.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.7861(18)
_cell_angle_beta                 100.1512(16)
_cell_angle_gamma                114.5351(19)
_cell_formula_units_Z            2
_cell_length_a                   11.21060(19)
_cell_length_b                   11.7159(2)
_cell_length_c                   12.4503(3)
_cell_measurement_reflns_used    19710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      3.06
_cell_volume                     1401.07(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26937
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+1.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                7200
_reflns_number_total             7598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-393-230-238.cif
_cod_data_source_block           gr1
_cod_original_cell_volume        1401.07(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512671