Metal-promoted synthesis of amidines containing the model nucleobases 1-methylcytosine and 9-methyladenine.
Montagner, Diego; Zangrando, Ennio; Borsato, Giuseppe; Lucchini, Vittorio; Longato, Bruno; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8664–8674; doi:10.1039/c1dt10638d

data_7016481
_publ_section_title
;
 Metal-promoted synthesis of amidines containing the model nucleobases
 1-methylcytosine and 9-methyladenine.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8664
_journal_page_last               8674
_journal_paper_doi               10.1039/c1dt10638d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C48 H41 N4 O P2 Pt 1+, N O3 1-, C4 H10 O)'
_chemical_formula_sum            'C52 H51 N5 O5 P2 Pt'
_chemical_formula_weight         1083.01
_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                114.857(9)
_cell_angle_beta                 94.249(10)
_cell_angle_gamma                95.843(10)
_cell_formula_units_Z            2
_cell_length_a                   12.795(2)
_cell_length_b                   14.002(2)
_cell_length_c                   14.667(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2351.9(7)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34811
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.4955
_exptl_absorpt_correction_T_min  0.3228
_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_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                8219
_reflns_number_total             10835
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10638d.txt
_cod_data_source_block           1b
_cod_database_code               7016481