Conformer Distribution in (cis-1,4-DACH)bis(guanosine-5'-phosphate)platinum(II) Adducts: A Reliable Model for DNA Adducts of Antitumoral Cisplatin
Rosa Ranaldo; Nicola Margiotta; Francesco P. Intini; Concetta Pacifico; Giovanni Natile; Inorganic Chemistry 47 (2008) 2820–2830; doi:10.1021/ic702202x

data_4304663
_publ_contact_author_address
;
Dipartimento farmaco-Chimico
Universit\`a di Bari
via E. Orabona 4
70125 Bari 
Italy

;
_publ_contact_author_email       natile@farmchim.uniba.it
_publ_contact_author_fax         '39 80 5442230'
_publ_contact_author_name
;
Prof Giovanni Natile
;
_publ_contact_author_phone       '39 80 5442774'
_publ_section_title
;
Conformer Distribution in
(cis-1,4-DACH)bis(guanosine-5'-phosphate)platinum(II) Adducts: A Reliable
Model for DNA Adducts of Antitumoral Cisplatin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2820
_journal_page_last               2830
_journal_paper_doi               10.1021/ic702202x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C9 H21 Cl2 N3 O Pt'
_chemical_formula_weight         453.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9138(4)
_cell_length_b                   13.2679(4)
_cell_length_c                   9.3672(3)
_cell_measurement_reflns_used    27693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.40
_cell_volume                     1375.30(8)
_computing_cell_refinement       'SAINT-IRIX  (Bruker, 2004)'
_computing_data_collection       'COSMO, APEX2 and BIS (Bruker, 2004)'
_computing_data_reduction        'SAINT-IRIX  (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (L. J Farrugia, 1997)'
_computing_publication_material
;
PARST97 (M. Nardelli,  1983; M. Nardelli, 1995.), WinGX  (L. J. Farrugia, 
1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (M. C. Burla et al. 2003)''
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BrukerAXS X8 APEX CCD system'
_diffrn_measurement_method       '\f and \w'
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27693
_diffrn_reflns_theta_full        33.10
_diffrn_reflns_theta_max         33.10
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.576
_exptl_absorpt_correction_T_max  0.4224
_exptl_absorpt_correction_T_min  0.0190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; G.M. Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.335
_refine_diff_density_min         -2.545
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3651
_reflns_number_total             5150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702202x-file001.cif
_cod_data_source_block           rosita1
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304663