From Sunscreen to Anticancer Agent: Ruthenium(II) Arene Avobenzone Complexes Display Potent Anticancer Activity
Pettinari, Riccardo; Marchetti, Fabio; Petrini, Agnese; Pettinari, Claudio; Lupidi, Giulio; Smoleński, Piotr; Scopelliti, Rosario; Riedel, Tina; Dyson, Paul J.; Organometallics 35 (2016) 3734–; doi:10.1021/acs.organomet.6b00694

data_4089075
_publ_section_title
;
 From Sunscreen to Anticancer Agent: Ruthenium(II) Arene Avobenzone
 Complexes Display Potent Anticancer Activity
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3734
_journal_paper_doi               10.1021/acs.organomet.6b00694
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C32 H39 Cl O3 Ru'
_chemical_formula_sum            'C32 H39 Cl O3 Ru'
_chemical_formula_weight         608.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_update_record
;
2016-05-09 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.638(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.749(3)
_cell_length_b                   25.236(3)
_cell_length_c                   15.471(2)
_cell_measurement_reflns_used    291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     5756.0(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.982
_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  0.1176
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84491
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         2.206
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         16632
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0910
_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^)+(0.0000P)^2^+47.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                13687
_reflns_number_total             16632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00694_si_003.cif
_cod_data_source_block           avb2
_cod_original_cell_volume        5756.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4089075
_publcif_datablock.id            {ad2f5aa3-be2b-4fc6-9b85-3ce04d997d2e}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n