Cytotoxic (Salen)ruthenium(III) Anticancer Complexes Exhibit Different Modes of Cell Death Directed by Axial Ligands
Li, Cai; Ip, Kwok-Wa; Man, Wai-Lun; Song, Dan; He, Ming-Liang; Yiu, Shek-Man; Lau, Tai-Chu; ZHU, Guangyu; Chem. Sci.  (2017) –; doi:10.1039/C7SC02205K

data_1546741
_publ_section_title
;
 Cytotoxic (Salen)ruthenium(III) Anticancer Complexes Exhibit Different
 Modes of Cell Death Directed by Axial Ligands
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02205K
_journal_year                    2017
_chemical_formula_moiety         'C28 H38 N6 O4 Ru, F6 P'
_chemical_formula_sum            'C28 H38 F6 N6 O4 P Ru'
_chemical_formula_weight         768.68
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Nov 13 14:54:26 2014'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_audit_update_record
;
2017-02-01 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 96.1345(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.20780(13)
_cell_length_b                   10.49143(18)
_cell_length_c                   16.4278(3)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.4834
_cell_measurement_theta_min      4.2104
_cell_volume                     1577.89(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
  1 omega   39.00   72.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000    0.0000 33

  2 omega  -23.00   25.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -180.0000 48

  3 omega   40.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -180.0000 30

  4 omega  -77.00   -7.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -11.0000  130.0000 70

  5 omega -121.00  -25.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  -60.0000 96

  6 omega  -12.00   71.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000    0.0000 83

  7 omega -138.00 -111.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000   30.0000 27

  8 omega   38.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 33

  9 omega   42.00   69.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   90.0000 27

 10 omega   37.00   68.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 31

 11 omega   38.00   63.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 25

 12 omega   37.00   62.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 25

 13 omega   39.00   69.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 30

 14 omega   65.00  144.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -30.0000 79

 15 omega   42.00  108.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -120.0000 66

 16 omega   38.00   67.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   30.0000 29

 17 omega   44.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 26

 18 omega   40.00   66.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 26

 19 omega   43.00   68.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -60.0000 25

 20 omega   39.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 31

 21 omega   95.00  123.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000 -120.0000 28

 22 omega  135.00  175.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000 -120.0000 40

 23 omega  104.00  129.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -63.0000  -90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0036553000
_diffrn_orient_matrix_UB_12      -0.1458921000
_diffrn_orient_matrix_UB_13      -0.0104786000
_diffrn_orient_matrix_UB_21      -0.1651256000
_diffrn_orient_matrix_UB_22      -0.0001099000
_diffrn_orient_matrix_UB_23      0.0084576000
_diffrn_orient_matrix_UB_31      -0.0327205000
_diffrn_orient_matrix_UB_32      0.0163602000
_diffrn_orient_matrix_UB_33      -0.0933151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6295
_diffrn_reflns_theta_full        71.62
_diffrn_reflns_theta_max         71.62
_diffrn_reflns_theta_min         4.21
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0592P)^2^+3.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                2969
_reflns_number_total             3009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc02205k2.cif
_cod_data_source_block           111214a_mickey
_cod_original_cell_volume        1577.88(4)
_cod_database_code               1546741
_cell_oxdiff_angle_alpha         90.001(3)
_cell_oxdiff_angle_beta          96.130(3)
_cell_oxdiff_angle_gamma         90.037(3)
_cell_oxdiff_length_a            9.2021(3)
_cell_oxdiff_length_b            10.4938(4)
_cell_oxdiff_length_c            16.4339(5)
_cell_oxdiff_measurement_reflns_used 3920
_cell_oxdiff_volume              1577.88(10)
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13