New water soluble Pd-imidate complexes as highly efficient catalysts for the synthesis of C5-arylated pyrimidine nucleosides
Kapdi, Anant; Gayakhe, Vijay; Sanghvi, Yogesh S.; García, Joaquín; Lozano, Pedro; da Silva, Ivan; Pérez, José; Serrano, J. Luis; RSC Adv. 4 (2014) 17567–; doi:10.1039/C4RA01326C

data_7235539
_publ_section_title
;
 New water soluble Pd-imidate complexes as highly efficient catalysts for
 the synthesis of C5-arylated pyrimidine nucleosides
;
_journal_issue                   34
_journal_name_full               'RSC Adv.'
_journal_page_first              17567
_journal_paper_doi               10.1039/C4RA01326C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C26 H35 N8 O7.5 P2 Pd S2'
_chemical_formula_weight         812.08
_space_group_IT_number           172
_space_group_name_Hall           'P 64'
_space_group_name_H-M_alt        'P 64'
_symmetry_space_group_name_H-M   'P 64'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.390(15)
_cell_length_b                   21.390
_cell_length_c                   12.812(13)
_cell_measurement_temperature    100(2)
_cell_volume                     5077(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            73433
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.8332
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0783P)^2^+22.8875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                7885
_reflns_number_total             9152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01326c2.cif
_cod_data_source_block           tpa_0m
_cod_original_sg_symbol_H-M      P64
_cod_original_formula_sum        'C26 H35 N8 O7.50 P2 Pd S2'
_cod_database_code               7235539