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_4332777
_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
'C46 H41 N6 O2 P2 Pt 1+, N O3 1-, H2 O, C3 H7 N O'
_chemical_formula_sum            'C49 H52 N8 O7 P2 Pt'
_chemical_formula_weight         1122.02
_chemical_name_systematic
;
 cis-bis(triphenylphosphine)-(cytosine,N3)-(cytosinato,N4)
 -platinum(II) nitrate water dimethylformamide solvated
;
_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                 110.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.190(3)
_cell_length_b                   38.648(5)
_cell_length_c                   9.754(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4663(2)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0000
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22826
_diffrn_reflns_theta_full        31.72
_diffrn_reflns_theta_max         31.72
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         5073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0501P)^2^+3.6757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                4744
_reflns_number_total             5073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060831rsup1.cif
_cod_data_source_block           4
_cod_original_cell_volume        4663.5(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332777