Mono- and Polynuclear Complexes of the Model Nucleobase 1-Methylcytosine. Synthesis and Characterization ofcis-[(PMe2Ph)2Pt{(1-MeCy(−H)}]3(NO3)3andcis-[(PPh3)2Pt{1-MeCy(−H)}(1-MeCy)]NO3
Longato, Bruno; Montagner, Diego; Zangrando, Ennio; Inorganic Chemistry 45 (2006) 8179–8187; doi:10.1021/ic060831r

data_4332776
_publ_section_title
;
 Mono- and Polynuclear Complexes of the Model Nucleobase 1-Methylcytosine.
 Synthesis and Characterization
 ofcis-[(PMe2Ph)2Pt{(1-MeCy(&#x2212;H)}]3(NO3)3andcis-[(PPh3)2Pt{1-MeCy(&#x2212;H)}(1-MeCy)]NO3
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8179
_journal_page_last               8187
_journal_paper_doi               10.1021/ic060831r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'(C63 H84 N9 O3 P6 Pt3 3+), 3(N O3 1-), (H2 O), (C2 H3 N)'
_chemical_formula_sum            'C65 H89 N13 O13 P6 Pt3'
_chemical_formula_weight         2031.58
_chemical_name_systematic
;
 exa(dimethylphenylphosphine)-tris(cytosinato,N3,N4)-triplatinum(II) trinitrate
 water acetonitrile solvated
;
_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                74.31(3)
_cell_angle_beta                 74.71(2)
_cell_angle_gamma                62.19(2)
_cell_formula_units_Z            2
_cell_length_a                   14.969(4)
_cell_length_b                   15.766(4)
_cell_length_c                   21.517(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4267(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26464
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    5.078
_exptl_absorpt_correction_T_max  0.3011
_exptl_absorpt_correction_T_min  0.2100
_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    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.666
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00144(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         17974
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                9314
_reflns_number_total             17974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060831rsup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4267.4(19)
_cod_database_code               4332776