Role of the Phosphine Ligands on the Stabilization of Monoadducts of the Model Nucleobases 1-Methylcytosine and 9-Methylguanine in Platinum(II) Complexes
Diego Montagner; Ennio Zangrando; Bruno Longato; Inorganic Chemistry 47 (2008) 2688–2695; doi:10.1021/ic7020319

data_4304528
_publ_section_title
;
Role of the Phosphine Ligands on the Stabilization of Monoadducts of the
Model Nucleobases 1-Methylcytosine and 9-Methylguanine in Platinum(II)
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2688
_journal_page_last               2695
_journal_paper_doi               10.1021/ic7020319
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C41 H37 N4 O4 P2 Pt 1+, N O3 1-, 3(C3 H7 N O)'
_chemical_formula_sum            'C50 H58 N8 O10 P2 Pt'
_chemical_formula_weight         1188.07
_chemical_name_systematic
;
 cis-bis(triphenylphosphine)-methylcytosine,N3-(nitrato,O)-platinum(II)
 nitrate dimethylformamide solvate
;
_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                87.99(2)
_cell_angle_beta                 74.77(2)
_cell_angle_gamma                88.41(2)
_cell_formula_units_Z            2
_cell_length_a                   10.809(3)
_cell_length_b                   13.033(3)
_cell_length_c                   19.209(4)
_cell_measurement_temperature    200(2)
_cell_volume                     2608.9(11)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14664
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  0.6132
_exptl_absorpt_correction_T_min  0.3544
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         14664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                12450
_reflns_number_total             14664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7020319_file002_2.cif
_cod_data_source_block           2a
_cod_database_code               4304528