A Novel Isomerization on Interaction of Antitumor-Active Azole-Bridged Dinuclear Platinum(II) Complexes with 9-Ethylguanine. Platinum(II) Atom Migration from N2 to N3 on 1,2,3-Triazole
Seiji Komeda; Martin Lutz; Anthony L. Spek; Yasuyuki Yamanaka; Takaji Sato; Masahiko Chikuma; Jan Reedijk; Journal of the American Chemical Society 124 (2002) 4738–4746; doi:10.1021/ja0168559

data_4114757
_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
;
 A Novel Isomerization on Interaction of Antitumor-Active Azole-Bridged
 Dinuclear Platinum(II) Complexes with 9-Ethylguanine. Platinum(II) Atom
 Migration from N2 to N3 on 1,2,3-Triazole
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4738
_journal_page_last               4746
_journal_paper_doi               10.1021/ja0168559
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C8 H19 N7 O Pt2, (N O3)2'
_chemical_formula_sum            'C8 H19 N9 O7 Pt2'
_chemical_formula_weight         743.50
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   12.6313(2)
_cell_length_b                   20.5633(2)
_cell_length_c                   7.03900(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1828.32(4)
_computing_cell_refinement       'Denzo 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Denzo 1.11.0'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            49143
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    15.338
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.701
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.857
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+13.1185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4046
_reflns_number_total             4178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0168559.cif
_cod_data_source_block           s2037c
_cod_database_code               4114757