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_4083996
_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         'C39 H49 N3 O6 P Ru, C F3 O3 S'
_chemical_formula_sum            'C40 H49 F3 N3 O9 P Ru S'
_chemical_formula_weight         936.92
_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
;
2013-12-11 # Formatted by publCIF

;
_cell_angle_alpha                102.087(4)
_cell_angle_beta                 93.187(3)
_cell_angle_gamma                103.600(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2462(4)
_cell_length_b                   13.5362(6)
_cell_length_c                   15.4565(6)
_cell_measurement_reflns_used    7680
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      72.3210
_cell_measurement_theta_min      4.4690
_cell_volume                     2025.00(15)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_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      140(2)
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14386
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         73.30
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                7136
_reflns_number_total             7861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500317b_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4083995--4083997.cif.'
_cod_original_cell_volume        2025.00(14)
_cod_database_code               4083996