A novel Water-Soluble Heptaplatin Analogue with Improved Antitumor Activity and Reduced Toxicity
Weiping Liu; Xizhu Chen; Qingsong Ye; Yongping Xu; Chengying Xie; Mingjin Xie; Qiaowen Chang; Liguang Lou; Inorganic Chemistry 50 (2011) 5324–5326; doi:10.1021/ic200436u

data_4325415
_publ_section_title
;
 A novel Water-Soluble Heptaplatin Analogue with Improved Antitumor
 Activity and Reduced Toxicity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5324
_journal_page_last               5326
_journal_paper_doi               10.1021/ic200436u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C14 H26 O8 Pt n2'
_chemical_formula_weight         545.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.0970(10)
_cell_angle_beta                 75.1660(10)
_cell_angle_gamma                86.5720(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1235(12)
_cell_length_b                   13.6608(15)
_cell_length_c                   13.8965(15)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.39
_cell_volume                     1952.8(4)
_computing_cell_refinement       'Bruker apex II'
_computing_data_collection       'Bruker apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16773
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    7.226
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.255
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8810
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.9445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                5581
_reflns_number_total             8810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200436u_si_002.cif
_cod_data_source_block           081017b
_cod_original_formula_sum        'C14 H26 n2 O8 Pt'
_cod_database_code               4325415