Reactions of Pd(II) with Chelate-Tethered 2,6-Diaminopurine Derivatives: N3-Coordination and Reaction of the Purine System
Miguel A. Galindo; David Amantia; Alberto Martinez-Martinez; William Clegg; Ross W. Harrington; Virtudes Moreno Martinez; Andrew Houlton; Inorganic Chemistry 48 (2009) 11085–11091; doi:10.1021/ic901475y

data_4303698
_publ_section_title
;
Reactions of Pd(II) with Chelate-Tethered 2,6-Diaminopurine Derivatives:
N3-Coordination and Reaction of the Purine System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11085
_journal_page_last               11091
_journal_paper_doi               10.1021/ic901475y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C10 H18 Cl N8 Pd +,Cl -,2 H2 O'
_chemical_formula_sum            'C10 H22 Cl2 N8 O2 Pd'
_chemical_formula_weight         463.66
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.564(17)
_cell_angle_beta                 81.212(13)
_cell_angle_gamma                63.919(14)
_cell_formula_units_Z            2
_cell_length_a                   6.9568(12)
_cell_length_b                   7.4205(17)
_cell_length_c                   18.158(3)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     831.1(3)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16817
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALEPACK
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0299P)^2^+1.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3305
_reflns_number_total             3836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901475y_si_001_1.cif
_cod_data_source_block           ah121_compound1
_cod_database_code               4303698