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_7003004
_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
'C104 H106 N16 Ru4 S12 8+, 8(C F3 O3 S 1-), 4(C H3 N O2)'
_chemical_formula_sum            'C116 H118 F24 N20 O32 Ru4 S20'
_chemical_formula_weight         3805.78
_chemical_name_systematic
;
?
;
_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                 97.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.157(5)
_cell_length_b                   16.581(4)
_cell_length_c                   20.833(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7939(3)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49860
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_T_min  0.5723
_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_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3844
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0884
_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^)+(0.1779P)^2^+28.8284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2662
_reflns_number_gt                3965
_reflns_number_total             4833
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b911393b.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003004