Role of the ancillary ligands on the stabilization of the imino-oxo tautomer of 1-methylcytosine in PtII complexes
Longato, Bruno; Montagner, Diego; Zangrando, Ennio; Dalton Transactions  (2009) 2400–2405; doi:10.1039/b818514j

data_7000826
_publ_section_title
;
 Role of the ancillary ligands on the stabilization of the imino-oxo
 tautomer of 1-methylcytosine in PtII complexes
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2400
_journal_page_last               2405
_journal_paper_doi               10.1039/b818514j
_journal_year                    2009
_chemical_formula_moiety         'C47 H44 N5 O3 P2 Pt, N O3 1-, 0.5(H2 O)'
_chemical_formula_sum            'C47 H45 N6 O6.5 P2 Pt'
_chemical_formula_weight         1054.92
_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                105.94(2)
_cell_angle_beta                 96.01(3)
_cell_angle_gamma                112.59(3)
_cell_formula_units_Z            4
_cell_length_a                   14.868(4)
_cell_length_b                   17.155(4)
_cell_length_c                   22.120(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4866(3)
_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 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.1860
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58142
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.5379
_exptl_absorpt_correction_T_min  0.2455
_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    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         15539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                6194
_reflns_number_total             15539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818514j.txt
_cod_data_source_block           pd3
_cod_original_cell_volume        4866(2)
_cod_original_formula_sum        'C47 H45 N6 O6.50 P2 Pt'
_cod_database_code               7000826