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_4083997
_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 O4 P Ru, C F3 O3 S'
_chemical_formula_sum            'C38 H45 F3 N3 O7 P Ru S'
_chemical_formula_weight         876.87
_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
;
2013-12-16 # Formatted by publCIF

;
_cell_angle_alpha                97.618(16)
_cell_angle_beta                 94.12(2)
_cell_angle_gamma                106.021(18)
_cell_formula_units_Z            2
_cell_length_a                   10.608(3)
_cell_length_b                   13.196(2)
_cell_length_c                   14.573(4)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     1930.8(8)
_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 0.988
_diffrn_measured_fraction_theta_max 0.976
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.648
_refine_diff_density_min         -2.543
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1073
_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^)+(0.1678P)^2^+8.1673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.3120
_reflns_number_gt                5927
_reflns_number_total             8645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500317b_si_001.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4083995--4083997.cif.'
_cod_original_cell_volume        1930.9(8)
_cod_database_code               4083997