# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Stefanie Dehnen'
'Hari Pada Nayek'
'Heiko Niedermeyer'

_publ_contact_author_name        'Stefanie Dehnen'
_publ_contact_author_email       DEHNEN@CHEMIE.UNI-MARBURG.DE

_publ_section_title              
;
Synthesis and Properties of the Tetranuclear
Palladium Selenolato-Acetato Complex [Pd(SePh)(OOCCH3)]4
with Pd-Pd bonding: an Experimental and Quantum Chemical Study
;

# Attachment 'HP16.CIF'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 716968'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 O8 Pd4 Se4'
_chemical_formula_sum            'C32 H32 O8 Pd4 Se4'
_chemical_formula_weight         1286.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0459(8)
_cell_length_b                   11.531(2)
_cell_length_c                   19.482(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.985(9)
_cell_angle_gamma                90.00
_cell_volume                     1794.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3196
_cell_measurement_theta_min      2.055
_cell_measurement_theta_max      26.25

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    6.079
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'IPDS-II (Stoe)'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5401
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_sigmaI/netI    0.2000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2989
_reflns_number_gt                1429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1d (Crystal Impact 2006)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2989
_refine_ls_number_parameters     219
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.1355(2) 0.14100(14) 0.06018(6) 0.0296(4) Uani 1 1 d U . .
Pd2 Pd -0.0573(2) 0.15595(14) -0.07313(6) 0.0289(4) Uani 1 1 d U . .
O1 O -0.0037(19) 0.2877(12) 0.0782(6) 0.038(3) Uani 1 1 d U . .
O2 O -0.145(2) 0.3043(12) -0.0293(6) 0.039(3) Uani 1 1 d U . .
O3 O 0.2998(18) 0.2342(13) 0.0089(6) 0.039(3) Uani 1 1 d U . .
O4 O 0.1522(19) 0.2452(13) -0.0972(6) 0.040(3) Uani 1 1 d U . .
Se1 Se -0.0372(3) 0.01831(18) 0.11999(8) 0.0307(5) Uani 1 1 d U . .
Se2 Se 0.2894(3) -0.03399(18) 0.04997(8) 0.0315(5) Uani 1 1 d U . .
C1 C 0.067(3) 0.012(2) 0.2135(8) 0.039(5) Uani 1 1 d U . .
C2 C 0.051(3) -0.088(2) 0.2519(9) 0.039(5) Uani 1 1 d U . .
H011 H -0.0103 -0.1509 0.2321 0.047 Uiso 1 1 calc R . .
C3 C 0.126(3) -0.0943(19) 0.3197(8) 0.039(5) Uani 1 1 d U . .
H015 H 0.1096 -0.1595 0.3460 0.046 Uiso 1 1 calc R . .
C4 C 0.228(3) -0.0038(17) 0.3494(9) 0.033(5) Uani 1 1 d U . .
H006 H 0.2806 -0.0095 0.3946 0.040 Uiso 1 1 calc R . .
C5 C 0.248(3) 0.0904(18) 0.3113(8) 0.033(5) Uani 1 1 d U . .
H013 H 0.3150 0.1506 0.3303 0.040 Uiso 1 1 calc R . .
C6 C 0.168(3) 0.101(2) 0.2420(8) 0.039(5) Uani 1 1 d U . .
H003 H 0.1838 0.1669 0.2163 0.046 Uiso 1 1 calc R . .
C7 C 0.433(3) -0.0087(17) 0.1350(8) 0.032(4) Uani 1 1 d U . .
C8 C 0.444(3) -0.0961(19) 0.1893(8) 0.037(5) Uani 1 1 d U . .
H005 H 0.3818 -0.1642 0.1843 0.044 Uiso 1 1 calc R . .
C9 C 0.552(2) -0.0734(17) 0.2488(8) 0.028(4) Uani 1 1 d U . .
H010 H 0.5628 -0.1282 0.2842 0.033 Uiso 1 1 calc R . .
C10 C 0.645(3) 0.0282(18) 0.2575(9) 0.035(4) Uani 1 1 d U . .
H014 H 0.7131 0.0412 0.2988 0.042 Uiso 1 1 calc R . .
C11 C 0.636(3) 0.1103(19) 0.2056(8) 0.033(4) Uani 1 1 d U . .
H018 H 0.7006 0.1775 0.2110 0.039 Uiso 1 1 calc R . .
C12 C 0.527(3) 0.0895(19) 0.1434(9) 0.039(5) Uani 1 1 d U . .
H019 H 0.5202 0.1440 0.1080 0.047 Uiso 1 1 calc R . .
C13 C -0.106(3) 0.3368(16) 0.0349(8) 0.031(5) Uani 1 1 d U . .
C14 C -0.192(3) 0.442(2) 0.0561(10) 0.046(6) Uani 1 1 d U . .
H01A H -0.2750 0.4203 0.0850 0.069 Uiso 1 1 calc R . .
H01B H -0.2444 0.4813 0.0158 0.069 Uiso 1 1 calc R . .
H01C H -0.1115 0.4927 0.0813 0.069 Uiso 1 1 calc R . .
C15 C 0.284(3) 0.264(2) -0.0558(10) 0.042(5) Uani 1 1 d U . .
C16 C 0.429(3) 0.3206(18) -0.0825(10) 0.038(4) Uani 1 1 d U . .
H01D H 0.4037 0.3341 -0.1312 0.057 Uiso 1 1 calc R . .
H01E H 0.5256 0.2711 -0.0743 0.057 Uiso 1 1 calc R . .
H01F H 0.4527 0.3932 -0.0591 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0323(9) 0.0304(8) 0.0250(6) 0.0005(6) -0.0010(6) 0.0039(8)
Pd2 0.0324(9) 0.0313(9) 0.0226(6) -0.0030(6) 0.0010(6) 0.0020(8)
O1 0.053(9) 0.029(6) 0.030(5) 0.007(5) -0.007(5) 0.018(6)
O2 0.050(9) 0.035(8) 0.031(5) 0.006(5) -0.002(5) 0.014(7)
O3 0.035(7) 0.038(7) 0.039(5) 0.005(5) -0.008(4) -0.004(6)
O4 0.046(7) 0.052(9) 0.023(5) -0.002(6) 0.002(5) -0.009(7)
Se1 0.0320(13) 0.0358(12) 0.0238(8) -0.0026(8) 0.0010(8) 0.0037(10)
Se2 0.0339(13) 0.0356(12) 0.0243(8) -0.0017(8) 0.0014(8) 0.0063(11)
C1 0.043(14) 0.052(12) 0.023(6) -0.001(6) -0.001(7) -0.008(10)
C2 0.032(13) 0.048(10) 0.034(7) 0.008(7) -0.005(8) 0.013(10)
C3 0.054(15) 0.042(10) 0.020(7) -0.002(7) 0.006(8) 0.001(10)
C4 0.046(14) 0.022(9) 0.030(8) -0.004(6) 0.003(8) 0.018(8)
C5 0.041(13) 0.033(9) 0.020(7) -0.003(6) -0.015(7) 0.002(9)
C6 0.048(14) 0.048(11) 0.019(6) -0.008(7) 0.000(7) 0.000(10)
C7 0.033(12) 0.026(9) 0.035(7) -0.006(6) -0.001(7) 0.012(7)
C8 0.051(15) 0.033(10) 0.025(7) -0.007(6) -0.002(7) 0.008(9)
C9 0.028(12) 0.029(9) 0.025(7) -0.012(6) -0.002(7) 0.016(8)
C10 0.037(13) 0.032(10) 0.037(8) -0.008(7) 0.006(8) 0.009(9)
C11 0.029(12) 0.039(10) 0.028(8) -0.007(6) -0.005(7) 0.006(8)
C12 0.044(14) 0.035(10) 0.034(8) 0.000(7) -0.009(8) 0.002(9)
C13 0.049(13) 0.018(9) 0.026(6) 0.007(6) 0.005(7) 0.016(8)
C14 0.051(15) 0.048(13) 0.036(9) 0.001(8) -0.005(9) 0.034(11)
C15 0.031(10) 0.051(14) 0.044(8) 0.014(9) 0.000(7) -0.002(10)
C16 0.035(10) 0.030(12) 0.050(10) 0.000(8) 0.011(8) 0.003(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O3 2.055(15) . ?
Pd1 O1 2.082(14) . ?
Pd1 Se1 2.384(3) . ?
Pd1 Se2 2.388(3) . ?
Pd1 Pd2 2.8641(18) . ?
Pd1 Pd2 3.496(2) 3 ?
Pd2 O2 2.074(14) . ?
Pd2 O4 2.078(15) . ?
Pd2 Se1 2.370(3) 3 ?
Pd2 Se2 2.423(3) 3 ?
O1 C13 1.24(2) . ?
O2 C13 1.31(2) . ?
O3 C15 1.30(2) . ?
O4 C15 1.27(2) . ?
Se1 C1 1.911(16) . ?
Se1 Pd2 2.370(3) 3 ?
Se2 C7 1.922(17) . ?
Se2 Pd2 2.423(3) 3 ?
C1 C6 1.38(3) . ?
C1 C2 1.39(3) . ?
C2 C3 1.39(2) . ?
C2 H011 0.9300 . ?
C3 C4 1.41(3) . ?
C3 H015 0.9300 . ?
C4 C5 1.34(3) . ?
C4 H006 0.9300 . ?
C5 C6 1.43(2) . ?
C5 H013 0.9300 . ?
C6 H003 0.9300 . ?
C7 C12 1.36(3) . ?
C7 C8 1.46(3) . ?
C8 C9 1.39(2) . ?
C8 H005 0.9300 . ?
C9 C10 1.39(3) . ?
C9 H010 0.9300 . ?
C10 C11 1.38(3) . ?
C10 H014 0.9300 . ?
C11 C12 1.43(2) . ?
C11 H018 0.9300 . ?
C12 H019 0.9300 . ?
C13 C14 1.48(3) . ?
C14 H01A 0.9600 . ?
C14 H01B 0.9600 . ?
C14 H01C 0.9600 . ?
C15 C16 1.49(3) . ?
C16 H01D 0.9600 . ?
C16 H01E 0.9600 . ?
C16 H01F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pd1 O1 92.8(6) . . ?
O3 Pd1 Se1 174.7(4) . . ?
O1 Pd1 Se1 92.4(4) . . ?
O3 Pd1 Se2 91.8(4) . . ?
O1 Pd1 Se2 174.5(4) . . ?
Se1 Pd1 Se2 83.00(9) . . ?
O3 Pd1 Pd2 80.6(3) . . ?
O1 Pd1 Pd2 82.0(3) . . ?
Se1 Pd1 Pd2 101.25(7) . . ?
Se2 Pd1 Pd2 101.79(7) . . ?
O3 Pd1 Pd2 132.8(4) . 3 ?
O1 Pd1 Pd2 132.7(4) . 3 ?
Se1 Pd1 Pd2 42.51(6) . 3 ?
Se2 Pd1 Pd2 43.79(7) . 3 ?
Pd2 Pd1 Pd2 92.40(6) . 3 ?
O2 Pd2 O4 90.6(6) . . ?
O2 Pd2 Se1 177.6(4) . 3 ?
O4 Pd2 Se1 91.5(4) . 3 ?
O2 Pd2 Se2 95.4(4) . 3 ?
O4 Pd2 Se2 174.0(4) . 3 ?
Se1 Pd2 Se2 82.54(9) 3 3 ?
O2 Pd2 Pd1 81.4(3) . . ?
O4 Pd2 Pd1 82.5(3) . . ?
Se1 Pd2 Pd1 97.72(7) 3 . ?
Se2 Pd2 Pd1 98.10(7) 3 . ?
C13 O1 Pd1 125.5(11) . . ?
C13 O2 Pd2 125.1(11) . . ?
C15 O3 Pd1 128.2(13) . . ?
C15 O4 Pd2 125.3(12) . . ?
C1 Se1 Pd2 102.3(7) . 3 ?
C1 Se1 Pd1 105.9(7) . . ?
Pd2 Se1 Pd1 94.67(9) 3 . ?
C7 Se2 Pd1 93.6(6) . . ?
C7 Se2 Pd2 108.8(7) . 3 ?
Pd1 Se2 Pd2 93.22(9) . 3 ?
C6 C1 C2 119.2(16) . . ?
C6 C1 Se1 121.7(16) . . ?
C2 C1 Se1 118.9(16) . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H011 120.2 . . ?
C1 C2 H011 120.2 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H015 119.3 . . ?
C4 C3 H015 119.3 . . ?
C5 C4 C3 118.4(16) . . ?
C5 C4 H006 120.8 . . ?
C3 C4 H006 120.8 . . ?
C4 C5 C6 121.6(19) . . ?
C4 C5 H013 119.2 . . ?
C6 C5 H013 119.2 . . ?
C1 C6 C5 120(2) . . ?
C1 C6 H003 120.2 . . ?
C5 C6 H003 120.2 . . ?
C12 C7 C8 120.2(16) . . ?
C12 C7 Se2 119.8(14) . . ?
C8 C7 Se2 120.0(16) . . ?
C9 C8 C7 117(2) . . ?
C9 C8 H005 121.5 . . ?
C7 C8 H005 121.5 . . ?
C8 C9 C10 122.2(18) . . ?
C8 C9 H010 118.9 . . ?
C10 C9 H010 118.9 . . ?
C11 C10 C9 120.9(17) . . ?
C11 C10 H014 119.6 . . ?
C9 C10 H014 119.6 . . ?
C10 C11 C12 118(2) . . ?
C10 C11 H018 120.8 . . ?
C12 C11 H018 120.8 . . ?
C7 C12 C11 121.2(18) . . ?
C7 C12 H019 119.4 . . ?
C11 C12 H019 119.4 . . ?
O1 C13 O2 125.7(17) . . ?
O1 C13 C14 118.5(15) . . ?
O2 C13 C14 115.8(15) . . ?
C13 C14 H01A 109.5 . . ?
C13 C14 H01B 109.5 . . ?
H01A C14 H01B 109.5 . . ?
C13 C14 H01C 109.5 . . ?
H01A C14 H01C 109.5 . . ?
H01B C14 H01C 109.5 . . ?
O4 C15 O3 123(2) . . ?
O4 C15 C16 118.9(17) . . ?
O3 C15 C16 117.9(17) . . ?
C15 C16 H01D 109.5 . . ?
C15 C16 H01E 109.5 . . ?
H01D C16 H01E 109.5 . . ?
C15 C16 H01F 109.5 . . ?
H01D C16 H01F 109.5 . . ?
H01E C16 H01F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 Pd2 Pd1 Pd2 0.0 . . 3 3 ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         1.554
_refine_diff_density_min         -3.372
_refine_diff_density_rms         0.275