Ruthenium(II)‒Arene RAPTA Type Complexes Containing Curcumin and Bisdemethoxycurcumin Display Potent and Selective Anticancer Activity
Pettinari, Riccardo; Marchetti, Fabio; Condello, Francesca; Pettinari, Claudio; Lupidi, Giulio; Scopelliti, Rosario; Mukhopadhyay, Suman; Riedel, Tina; Dyson, Paul J.; Organometallics 33 (2014) 3709–; doi:10.1021/om500317b

data_4083995
_publ_section_title
;
 Ruthenium(II)--Arene RAPTA Type Complexes Containing Curcumin and
 Bisdemethoxycurcumin Display Potent and Selective Anticancer Activity
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3709
_journal_paper_doi               10.1021/om500317b
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C37 H45 N3 O6 P Ru, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C39 H49 F3 N3 O10 P Ru S'
_chemical_formula_weight         940.91
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-10 # Formatted by publCIF

;
_cell_angle_alpha                99.776(12)
_cell_angle_beta                 92.279(7)
_cell_angle_gamma                107.352(9)
_cell_formula_units_Z            2
_cell_length_a                   11.3551(6)
_cell_length_b                   12.7577(16)
_cell_length_c                   15.231(2)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     2065.8(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40898
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         14003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0230P)^2^+2.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                11163
_reflns_number_total             14003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500317b_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4083995--4083997.cif.'
_cod_original_cell_volume        2065.9(4)
_cod_database_code               4083995