π-Stacking of μ-3,3'-bisacetylacetonato-bis[(2,2'-bipyridine)palladium(II)] hexafluorophosphate acetonitrile solvate
Mei, Guang-Quan; Ke-Long, Huang; Huang, Hai-Ping; Li, Yi-Zhi; Acta Crystallographica Section E 62 (2006) m2368–m2370; doi:10.1107/S1600536806033861

data_2210336
_publ_section_title
;
 \p-Stacking of
 \m-3,3'-bisacetylacetonato-bis[(2,2'-bipyridine)palladium(II)]
 hexafluorophosphate acetonitrile solvate
;
_journal_coeditor_code           NG2048
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2368
_journal_page_last               m2370
_journal_paper_doi               10.1107/S1600536806033861
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Pd2 (C10 H12 O4)2 (C10 H8 N2)2] (P F6)2, C2 H3 N'
_chemical_formula_moiety         'C40 H40 N4 O8 Pd2 2+, 2F6 P -, C2 H3 N'
_chemical_formula_sum            'C42 H43 F12 N5 O8 P2 Pd2'
_chemical_formula_weight         1052.36
_chemical_name_systematic
;
\m-3,3'-bisacetylacetonato-bis[(2,2'-bipyridine)palladium(II)]
hexafluorophosphate acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.070(4)
_cell_length_b                   16.104(3)
_cell_length_c                   23.479(5)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.92
_cell_volume                     7856(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16272
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                6165
_reflns_number_total             8574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210336
_cod_database_fobs_code          2210336