7-Methylguanine: protonation, formation of linkage isomers with trans-(NH3)2PtII, and base pairing properties
Kozma, Ágnes; Ibáñez, Susana; Silaghi-Dumitrescu, Radu; Sanz Miguel, Pablo J.; Gupta, Deepali; Lippert, Bernhard; Dalton Transactions 41 (2012) 6094–; doi:10.1039/c2dt12228f

data_7018844
_publ_section_title
;
 7-Methylguanine: protonation, formation of linkage isomers with
 trans-(NH3)2PtII, and base pairing properties
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6094
_journal_paper_doi               10.1039/c2dt12228f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C6 H8 N5 O, B F4'
_chemical_formula_sum            'C6 H8 B F4 N5 O'
_chemical_formula_weight         252.98
_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_date             2011-04-28T18:02:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.712(6)
_cell_angle_beta                 89.796(6)
_cell_angle_gamma                72.735(8)
_cell_formula_units_Z            4
_cell_length_a                   7.5337(7)
_cell_length_b                   10.0931(8)
_cell_length_c                   13.1155(8)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9714
_cell_measurement_theta_min      2.5469
_cell_volume                     950.68(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.854
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7492
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2481
_reflns_number_total             4326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12228f.txt
_cod_data_source_block           1c_AGK23.1_sanz
_cod_original_cell_volume        950.68(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018844