μ-3,3'-Bisacetylacetonato-bis[(1,10-phenanthroline)palladium(II)] bis(hexafluorophosphate) acetonitrile solvate
Guang-Quan Mei; Ke-Long Huang; Hai-Ping Huang; Acta Crystallographica Section E 62 (2006) m2743–m2744; doi:10.1107/S1600536806039092

data_2210726
_publ_section_title
;
 \m-3,3'-Bisacetylacetonato-bis[(1,10-phenanthroline)palladium(II)]
 bis(hexafluorophosphate) acetonitrile solvate
;
_journal_coeditor_code           NG2095
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2743
_journal_page_last               m2744
_journal_paper_doi               10.1107/S1600536806039092
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Pd2 (C10 H12 O4) (C12 H8 N2)2] (P1 F6)2 , C2 H3 N'
_chemical_formula_moiety         'C34 H28 N4 O4 Pd2 2+ , 2F6 P - , C2 H3 N'
_chemical_formula_sum            'C36 H31 F12 N5 O4 P2 Pd2'
_chemical_formula_weight         1100.40
_chemical_name_systematic
;
\m-3,3'-Bisacetylacetonato-bis[(1,10-phenanthroline)palladium(II)]
hexafluorophosphate acetonitrile solvate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.321(5)
_cell_length_b                   47.887(10)
_cell_length_c                   15.392(3)
_cell_measurement_reflns_used    3854
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.66
_cell_volume                     16452(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36699
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.320
_refine_ls_abs_structure_details 'Flack (1983), with 4110 Friedel pairs'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0497
_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^)+(0.1556P)^2^+1.928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                7916
_reflns_number_total             8766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2095.cif
_cod_data_source_block           I
_cod_original_cell_volume        16453(6)
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_database_code               2210726
_cod_database_fobs_code          2210726