Ruthenium Dihydroxybipyridine Complexes are Tumor Activated Prodrugs Due to Low pH and Blue Light Induced Ligand Release
Kyle T. Hufziger; Fathima Shazna Thowfeik; David J. Charboneau; Ismael Nieto; William G. Dougherty; W. Scott Kassel; Timothy J. Dudley; Edward J. Merino; Elizabeth T. Papish; Jared J. Paul; Journal of Inorganic Biochemistry 130 (2014) 103–111; doi:10.1016/j.jinorgbio.2013.10.008

data_4033359
_publ_section_title
;
 Ruthenium Dihydroxybipyridine Complexes are Tumor Activated Prodrugs Due
 to Low pH and Blue Light Induced Ligand Release
;
_journal_name_full               'Journal of Inorganic Biochemistry'
_journal_page_first              103
_journal_page_last               111
_journal_paper_doi               10.1016/j.jinorgbio.2013.10.008
_journal_volume                  130
_journal_year                    2014
_chemical_formula_sum            'C33 H28.5 N6.5 O2.5 Ru'
_chemical_formula_weight         657.19
_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                84.343(4)
_cell_angle_beta                 88.748(4)
_cell_angle_gamma                73.877(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4108(7)
_cell_length_b                   12.2807(9)
_cell_length_c                   13.0032(10)
_cell_measurement_reflns_used    8759
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      2.43
_cell_volume                     1436.63(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26434
_diffrn_reflns_theta_full        31.79
_diffrn_reflns_theta_max         31.79
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.9011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         9615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                7918
_reflns_number_total             9615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Inorg-Biochem-2014-130-1032.cif
_cod_data_source_block           paul020s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33 H28.50 N6.50 O2.50 Ru'
_cod_database_code               4033359