Expanding the pH Range of Metal–Nucleobase Complexes for Acid–Base Chemistry: Properties of Bis(guanine) Complexes of (bpy)Pt^II^ with Either Two Major or Major and Minor Tautomers Bonded Simultaneously
Brandi-Blanco, Pilar; Sanz Miguel, Pablo J.; Müller, Barbara; Gil Bardají, Elisa; Willermann, Michael; Lippert, Bernhard; Inorganic chemistry 48 (2009) 5208–5215; doi:10.1021/ic900176c

data_4338552
_publ_section_title
;
 Expanding the pH Range of Metal--Nucleobase Complexes for Acid--Base
 Chemistry: Properties of Bis(guanine) Complexes of (bpy)Pt^II^ with
 Either Two Major or Major and Minor Tautomers Bonded Simultaneously
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5208
_journal_page_last               5215
_journal_paper_doi               10.1021/ic900176c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H24 N12 O2 Pt, 3(H2 O)'
_chemical_formula_sum            'C24 H30 N12 O5 Pt'
_chemical_formula_weight         761.69
_space_group_IT_number           14
_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_date             2009-01-26T19:24:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.182(2)
_cell_length_b                   24.942(5)
_cell_length_c                   10.094(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.61
_cell_volume                     3048.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.1555
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10180
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.86
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5351
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.047
_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^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                2392
_reflns_number_total             5351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900176c_si_001.cif
_cod_data_source_block           3'
_cod_database_code               4338552