Discovery of a dual-targeting organometallic ruthenium complex with high activity inducing early stage apoptosis of cancer cells.
Du, Jun; Zhang, Erlong; Zhao, Yao; Zheng, Wei; Zhang, Yang; Lin, Yu; Wang, Zhaoying; Luo, Qun; Wu, Kui; Wang, Fuyi; Metallomics : integrated biometal science 7 (2015) 1573–1583; doi:10.1039/c5mt00122f

data_1534401
_publ_section_title
;
 Discovery of a dual-targeting organometallic ruthenium complex with high
 activity inducing early stage apoptosis of cancer cells.
;
_journal_issue                   12
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              1573
_journal_page_last               1583
_journal_paper_doi               10.1039/c5mt00122f
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety
'C32 H39 Cl F N7 O2 Ru, 3(F6 P), C4 H10 O, 2(C H4 O)'
_chemical_formula_sum            'C38 H57 Cl F19 N7 O5 P3 Ru'
_chemical_formula_weight         1282.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2015-04-23 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                73.62(3)
_cell_angle_beta                 76.36(3)
_cell_angle_gamma                87.09(3)
_cell_formula_units_Z            2
_cell_length_a                   10.036(2)
_cell_length_b                   14.855(3)
_cell_length_c                   18.895(4)
_cell_measurement_reflns_used    7065
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4854
_cell_measurement_theta_min      1.5675
_cell_volume                     2626.0(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2013)'
_computing_structure_solution
;
 'XS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0316
_diffrn_orient_matrix_UB_12      0.0610
_diffrn_orient_matrix_UB_13      -0.0761
_diffrn_orient_matrix_UB_21      0.0384
_diffrn_orient_matrix_UB_22      0.0531
_diffrn_orient_matrix_UB_23      0.0251
_diffrn_orient_matrix_UB_31      0.0365
_diffrn_orient_matrix_UB_32      -0.0351
_diffrn_orient_matrix_UB_33      -0.0256
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22286
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.072
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11740
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+9.9837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10108
_reflns_number_total             11740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5mt00122f2.cif
_cod_data_source_block           sa3590
_cod_depositor_comments          'Adding full bibliography for 1534401.cif.'
_cod_database_code               1534401
_shelxl_version_number           2013-4
_diffrn_number_total             11753
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P3-F16A = P3-F16 = P3-F15 = P3-F15A = P3-F19 = P3-F19A = P3-F18
 1.58 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F15A \\sim F15 \\sim F16A \\sim F18A \\sim F16 \\sim F18 \\sim F19A \\sim F19:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F16) \\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F15A) \\sim Ueq,
Uanis(F18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F15A)=Sof(F16A)=Sof(F18A)=Sof(F19A)=1-FVAR(1)
 Sof(F15)=Sof(F16)=Sof(F18)=Sof(F19)=FVAR(1)
5.a Riding coordinates:
 O1A(H1AA)
5.b Ternary CH refined with riding coordinates:
 C30(H30)
5.c Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), N7(H7A,H7B), C16(H16A,H16B), C17(H17A,H17B), C21(H21A,H21B),
 C22(H22A,H22B), C34(H34A,H34B), C35(H35A,H35B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C5(H5), C8(H8), C11(H11), C14(H14), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27)
5.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C37(H37A,
 H37B,H37C)
5.f Idealised tetrahedral OH refined as rotating group:
 O1B(H1B)
;
_shelx_res_checksum              50202