New Antitumor-Active Azole-Bridged Dinuclear Platinum(II) Complexes: Synthesis, Characterization, Crystal Structures, and Cytotoxic Studies
Seiji Komeda; Martin Lutz; Anthony L. Spek; Masahiko Chikuma; Jan Reedijk; Inorganic Chemistry 39 (2000) 4230–4236; doi:10.1021/ic000273v

data_4321354
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Dep. Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@chem.uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 New Antitumor-Active Azole-Bridged Dinuclear Platinum(II) Complexes:
 Synthesis, Characterization, Crystal Structures, and Cytotoxic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4230
_journal_page_last               4236
_journal_paper_doi               10.1021/ic000273v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C16 H32 N10 Pt2, 2(N O3)'
_chemical_formula_sum            'C16 H32 N12 O6 Pt2'
_chemical_formula_weight         878.72
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.89440(10)
_cell_length_b                   17.86680(10)
_cell_length_c                   20.7647(2)
_cell_measurement_temperature    150(2)
_cell_volume                     5154.80(7)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'manually editing of SHELXL output'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26759
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    10.900
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0022P)^2^+22.5477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                5396
_reflns_number_total             5907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000273v_1.cif
_cod_data_source_block           comp4
_cod_database_code               4321354