N1-Coordination in palladium(II) and platinum(II) complexes with 9-methylhypoxanthine: crystal structures and theoretical calculations
Ruiz, José; Cutillas, Natalia; Villa, María Dolores; López, Gregorio; Espinosa, Arturo; Bautista, Delia; Dalton Transactions  (2009) 9637–9644; doi:10.1039/b915427b

data_7002673
_publ_section_title
;
 N1-Coordination in palladium(II) and platinum(II) complexes with
 9-methylhypoxanthine: crystal structures and theoretical calculations
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9637
_journal_page_last               9644
_journal_paper_doi               10.1039/b915427b
_journal_year                    2009
_chemical_formula_sum            'C33 H33 Cl N5 O5 P Pt'
_chemical_formula_weight         841.15
_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                94.609(2)
_cell_angle_beta                 100.862(2)
_cell_angle_gamma                102.408(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8061(4)
_cell_length_b                   9.5922(5)
_cell_length_c                   19.6841(11)
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.42
_cell_volume                     1582.07(14)
_computing_cell_refinement       'Bruker SAINT'
_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      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w-scan
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17320
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.620
_exptl_absorpt_correction_T_max  0.5072
_exptl_absorpt_correction_T_min  0.3285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    'NH free,methyls rigid,others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0158
_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^)+(0.0200P)^2^+1.3715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                6301
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915427b.txt
_cod_data_source_block           md485bs
_cod_database_code               7002673