Synthetic strategies towards ruthenium‒porphyrin conjugates for anticancer activity
Gianferrara, Teresa; Bratsos, Ioannis; Iengo, Elisabetta; Milani, Barbara; Oštrić, Adrian; Spagnul, Cinzia; Zangrando, Ennio; Alessio, Enzo; Dalton Transactions  (2009) 10742–10756; doi:10.1039/b911393b

data_7003005
_publ_section_title
;
 Synthetic strategies towards ruthenium--porphyrin conjugates for
 anticancer activity
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10742
_journal_page_last               10756
_journal_paper_doi               10.1039/b911393b
_journal_year                    2009
_chemical_formula_moiety         'C22 H28 F6 N2 O9 Ru S6 2+, 2(S O3 C F3 1-)'
_chemical_formula_sum            'C22 H28 F6 N2 O9 Ru S6'
_chemical_formula_weight         871.89
_chemical_name_systematic
;
fac-(1,4,7-tritiacyclononane)-(dimethylsulfoxide,S)-(5-methyl-5'-carboxyl-
2,2'-bipyridine)-ruthenium(II) bis(triflate)
;
_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                 96.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.026(3)
_cell_length_b                   23.075(4)
_cell_length_c                   14.057(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3231.8(13)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35958
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4120
_reflns_number_total             7081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911393b.txt
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003005