Heterodinuclear Pt(iv)-Ru(ii) anticancer prodrugs to combat both drug resistance and tumor metastasis.
Ma, Lili; Ma, Rong; Wang, Zhigang; Yiu, Shek-Man; Zhu, Guangyu; Chemical communications (Cambridge, England) 52 (2016) 10735–10738; doi:10.1039/c6cc04354b

data_7124743
_publ_section_title
;
 Heterodinuclear Pt(iv)-Ru(ii) anticancer prodrugs to combat both drug
 resistance and tumor metastasis.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10735
_journal_page_last               10738
_journal_paper_doi               10.1039/c6cc04354b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C18 H23 Cl2 N O2 Ru'
_chemical_formula_sum            'C18 H23 Cl2 N O2 Ru'
_chemical_formula_weight         457.34
_chemical_name_systematic        'PPA-Ru(II) 5'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Feb 04 10:05:28 2015'
;
_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
;
2016-01-05 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 109.476(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.7506(3)
_cell_length_b                   7.06591(11)
_cell_length_c                   19.8176(4)
_cell_measurement_reflns_used    3596
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.5707
_cell_measurement_theta_min      3.4064
_cell_volume                     1815.31(6)
_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
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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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -63.00  -21.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 42

  2 omega   41.00   72.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 31

  3 omega   13.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 27

  4 omega   79.00  108.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  113.0000 -174.0000 29

  5 omega   78.00  110.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   60.0000 32

  6 omega   73.00  100.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 27

  7 omega   73.00   99.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -60.0000 26

  8 omega   78.00  103.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -150.0000 25

  9 omega  -10.00   76.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -99.0000  -90.0000 86

 10 omega  -14.00   68.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -37.0000  -60.0000 82

 11 omega   38.00   67.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 29

 12 omega   77.00  124.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -77.0000 -150.0000 47

 13 omega   40.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -90.0000 31

 14 omega   39.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   30.0000 32

 15 omega   41.00   81.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 40

 16 omega   39.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -120.0000 31

 17 omega   39.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -150.0000 32

 18 omega   42.00   67.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -60.0000 25

 19 omega   46.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 25

 20 omega   88.00  172.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  150.0000 84

 21 omega   43.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000    0.0000 28

 22 omega   64.00   89.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 25

 23 omega   37.00   65.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 28

 24 omega   37.00   62.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0459316000
_diffrn_orient_matrix_UB_12      -0.0016680000
_diffrn_orient_matrix_UB_13      -0.0610758000
_diffrn_orient_matrix_UB_21      0.1058321000
_diffrn_orient_matrix_UB_22      0.0574664000
_diffrn_orient_matrix_UB_23      0.0533321000
_diffrn_orient_matrix_UB_31      0.0285723000
_diffrn_orient_matrix_UB_32      -0.2102510000
_diffrn_orient_matrix_UB_33      0.0150322000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6890
_diffrn_reflns_theta_full        71.71
_diffrn_reflns_theta_max         71.71
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33577
_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            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.938
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0539
_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^)+(0.1171P)^2^+0.6890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                3205
_reflns_number_total             3491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04354b2.cif
_cod_data_source_block           020215a_malili
_cod_database_code               7124743
_cell_oxdiff_angle_alpha         90.022(4)
_cell_oxdiff_angle_beta          109.479(5)
_cell_oxdiff_angle_gamma         89.988(4)
_cell_oxdiff_length_a            13.7486(7)
_cell_oxdiff_length_b            7.0678(3)
_cell_oxdiff_length_c            19.8155(11)
_cell_oxdiff_measurement_reflns_used 3596
_cell_oxdiff_volume              1815.31(15)
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C15(H15)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;