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_7124744
_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
'C8 H15 Cl2 N3 O3 Pt, 0.5(H2 O), 0.5(C H2 Cl2), 0.5(C2 H6 O S)'
_chemical_formula_sum            'C9.5 H20 Cl3 N3 O4 Pt S0.5'
_chemical_formula_weight         557.76
_chemical_name_systematic        PPA-Pt(IV)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Oct 21 15:44:08 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
;
2016-01-05 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.445(3)
_cell_angle_beta                 103.722(3)
_cell_angle_gamma                104.921(3)
_cell_formula_units_Z            4
_cell_length_a                   8.8701(3)
_cell_length_b                   12.4970(4)
_cell_length_c                   17.2431(6)
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.1406
_cell_measurement_theta_min      3.3448
_cell_volume                     1783.24(11)
_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
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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_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -32.00   50.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212   57.0000    0.0000 82

  2 omega  -51.00   10.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212  -77.0000  120.0000 61

  3 omega  -91.00   26.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212  -19.0000 -180.0000 117

  4 omega    6.00   61.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337  -99.0000   60.0000 55

  5 omega   51.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337 -147.0000  -39.0000 38

  6 omega  -36.00    8.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337  -57.0000  120.0000 44
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0383251000
_diffrn_orient_matrix_UB_12      -0.0184768000
_diffrn_orient_matrix_UB_13      -0.0411310000
_diffrn_orient_matrix_UB_21      0.0407936000
_diffrn_orient_matrix_UB_22      0.0516794000
_diffrn_orient_matrix_UB_23      -0.0106548000
_diffrn_orient_matrix_UB_31      0.0648086000
_diffrn_orient_matrix_UB_32      -0.0219248000
_diffrn_orient_matrix_UB_33      -0.0031440000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59225
_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            colourless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.376
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0354P)^2^+3.3861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                5359
_reflns_number_total             6274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04354b2.cif
_cod_data_source_block           102114a_ma
_cod_original_cell_volume        1783.24(10)
_cod_original_formula_sum        'C9.50 H20 Cl3 N3 O4 Pt S0.50'
_cod_database_code               7124744
_cell_oxdiff_angle_alpha         92.445(3)
_cell_oxdiff_angle_beta          103.722(3)
_cell_oxdiff_angle_gamma         104.921(3)
_cell_oxdiff_length_a            8.8701(3)
_cell_oxdiff_length_b            12.4970(4)
_cell_oxdiff_length_c            17.2431(6)
_cell_oxdiff_measurement_reflns_used 5222
_cell_oxdiff_volume              1783.24(10)
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32