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_4089076
_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         'C30 H35 Cl O3 Ru'
_chemical_formula_sum            'C30 H35 Cl O3 Ru'
_chemical_formula_weight         580.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2016-03-21 # Formatted by publCIF

;
_cell_angle_alpha                75.318(7)
_cell_angle_beta                 76.184(8)
_cell_angle_gamma                80.418(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5895(12)
_cell_length_b                   10.1957(8)
_cell_length_c                   16.2215(16)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     1326.0(3)
_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    'SIR2011 (M.C. Burla et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16907
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0441P)^2^+2.3389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                4567
_reflns_number_total             5987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00694_si_002.cif
_cod_data_source_block           avb1
_cod_original_cell_volume        1326.0(2)
_cod_database_code               4089076
_publcif_datablock.id            {b1ecd767-27f1-4532-8795-104dd90be28b}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n