Ruthenium Arene Complexes with Triphenylphosphane Ligands: Cytotoxic Activity Towards Pancreatic Cancer Cells, Interaction with Model Proteins, and Critical Effect of Ethacrynic Acid Substitution
Marchetti, Fabio; Biancalana, Lorenzo; Pratesi, Alessandro; Chiellini, Federica; Zacchini, Stefano; Funaioli, Tiziana; Gabbiani, Chiara; New J. Chem. 41 (2017) 14574–14588; doi:10.1039/C7NJ02300F

data_7056714
_publ_section_title
;
 Ruthenium Arene Complexes with Triphenylphosphane Ligands: Cytotoxic
 Activity Towards Pancreatic Cancer Cells, Interaction with Model
 Proteins, and Critical Effect of Ethacrynic Acid Substitution
;
_journal_issue                   23
_journal_name_full               'New J. Chem.'
_journal_page_first              14574
_journal_page_last               14588
_journal_paper_doi               10.1039/C7NJ02300F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C29 H28 Cl O2 P Ru'
_chemical_formula_weight         576.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-23 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.239(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.373(2)
_cell_length_b                   13.900(2)
_cell_length_c                   23.827(4)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.730
_cell_measurement_theta_min      2.255
_cell_volume                     5077.5(13)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42443
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.328
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1279 (selected reflections only, before parameter refinement)
 R(int) =  0.0791 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9036
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+40.9524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6868
_reflns_number_total             9036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02300f2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5077.5(14)
_cod_database_code               7056714
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              58763