data_g57bas _audit_creation_method SHELXL-97 _audit_update_record ; 2004-07-31 text and data added, srw ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H26 Cl2 N2 Pd Si2, C6 H6' _chemical_formula_sum 'C26 H32 Cl2 N2 Pd Si2' _chemical_formula_structural ? _chemical_formula_weight 606.02 _chemical_absolute_configuration . _chemical_formula_analytical ? _chemical_compound_source ? 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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 'Triclinic' _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.4971(18) _cell_length_b 9.484(3) _cell_length_c 12.703(4) _cell_angle_alpha 81.847(4) _cell_angle_beta 85.104(4) _cell_angle_gamma 70.768(4) _cell_volume 731.0(4) _cell_formula_units_Z 1 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 940 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 28.27 _exptl_crystal_description 'columnar' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method ? _exptl_crystal_F_000 310 _exptl_crystal_id g57bas _exptl_crystal_preparation ; The data crystal was mounted using oil (Parantone-N, Exxon) to a 0.4 mm cryo-loop (Hampton Research) with the (1 0 -1) scattering planes roughly normal to the spindle axis. ; _exptl_absorpt_coefficient_mu 0.916 _exptl_absorpt_correction_type 'integration' _exptl_absorpt_correction_T_min 0.6535 _exptl_absorpt_correction_T_max 0.8728 _exptl_absorpt_process_details '(Bruker, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_wavelength_id g57bas _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ? _diffrn_measurement_device 'Siemens Platform/CCD' _diffrn_measurement_method 'profile data from \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 143 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 245 _diffrn_standards_decay_% 1.2 _diffrn_reflns_number 7578 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_sigmaI/netI 0.0271 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 25.36 _reflns_number_total 2684 _reflns_number_gt 2477 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART V5.625 (Bruker, 2001)' _computing_cell_refinement 'SAINT V6.22 (Bruker, 2001)' _computing_data_reduction 'SAINT V6.22 (Bruker, 2001)' _computing_structure_solution 'SHELXTL V6.10 (Bruker, 2001)' _computing_structure_refinement 'SHELXTL V6.10 (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL V6.10 (Bruker, 2001)' _computing_publication_material 'CIFTAB (Sheldrick, 2001)' _refine_special_details ; ? ; _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^)+(0.0347P)^2^+0.1249P] 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 noref _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.054(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2684 _refine_ls_number_parameters 213 _refine_ls_number_restraints 396 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0206 _refine_ls_wR_factor_ref 0.0582 _refine_ls_wR_factor_gt 0.0571 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 0.983 _refine_ls_shift/su_max 0.001 _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 0.5000 0.5000 0.5000 0.02919(9) Uani 1 2 d S . . Cl1 Cl 0.76101(7) 0.42629(5) 0.36665(3) 0.03819(12) Uani 1 1 d . . . Si1 Si 0.42023(8) 1.25186(5) 0.08101(4) 0.03452(13) Uani 1 1 d . . . N1 N 0.3056(2) 0.65095(15) 0.39227(11) 0.0294(3) Uani 1 1 d . . . C1 C 0.3604(3) 0.76722(19) 0.33998(13) 0.0309(4) Uani 1 1 d . . . H1 H 0.4859 0.7832 0.3580 0.037 Uiso 1 1 calc R . . C2 C 0.2356(3) 0.86500(18) 0.25942(13) 0.0315(4) Uani 1 1 d . . . C3 C 0.0468(3) 0.8395(2) 0.23390(14) 0.0351(4) Uani 1 1 d . . . H3 H -0.0402 0.9022 0.1804 0.042 Uiso 1 1 calc R . . C4 C -0.0086(3) 0.7207(2) 0.28874(14) 0.0349(4) Uani 1 1 d . . . H4 H -0.1339 0.7025 0.2728 0.042 Uiso 1 1 calc R . . C5 C 0.1227(3) 0.62856(19) 0.36756(13) 0.0319(4) Uani 1 1 d . . . H5 H 0.0836 0.5487 0.4047 0.038 Uiso 1 1 calc R . . C6 C 0.3024(3) 0.9868(2) 0.20356(14) 0.0353(4) Uani 1 1 d . . . C7 C 0.3549(3) 1.0883(2) 0.15461(15) 0.0381(4) Uani 1 1 d . . . C8 C 0.2832(3) 1.2984(2) -0.04808(16) 0.0475(5) Uani 1 1 d . . . H8A H 0.3353 1.2133 -0.0875 0.071 Uiso 1 1 calc R . . H8B H 0.3152 1.3828 -0.0884 0.071 Uiso 1 1 calc R . . H8C H 0.1284 1.3231 -0.0350 0.071 Uiso 1 1 calc R . . C9 C 0.7211(3) 1.1989(3) 0.0583(2) 0.0609(6) Uani 1 1 d . . . H9A H 0.7731 1.1090 0.0240 0.091 Uiso 1 1 calc R . . H9B H 0.7887 1.1815 0.1253 0.091 Uiso 1 1 calc R . . H9C H 0.7567 1.2790 0.0137 0.091 Uiso 1 1 calc R . . C10 C 0.3152(4) 1.4090(2) 0.16331(18) 0.0566(6) Uani 1 1 d . . . H10A H 0.3246 1.5001 0.1224 0.085 Uiso 1 1 calc R . . H10B H 0.4007 1.3873 0.2251 0.085 Uiso 1 1 calc R . . H10C H 0.1657 1.4212 0.1850 0.085 Uiso 1 1 calc R . . C11 C 0.2472(10) 1.0459(13) 0.5174(10) 0.0384(17) Uani 0.278(5) 1 d PGU A 1 H11 H 0.0966 1.0725 0.5285 0.046 Uiso 0.278(5) 1 d PG A 1 C12 C 0.3371(15) 1.1328(10) 0.4421(9) 0.0374(16) Uani 0.278(5) 1 d PGU A 1 H12 H 0.2466 1.2175 0.4029 0.045 Uiso 0.278(5) 1 d PG A 1 C13 C 0.5621(17) 1.0931(12) 0.4256(8) 0.0385(15) Uani 0.278(5) 1 d PGU A 1 H13 H 0.6223 1.1512 0.3752 0.046 Uiso 0.278(5) 1 d PG A 1 C14 C 0.6974(10) 0.9665(14) 0.4842(9) 0.0350(16) Uani 0.278(5) 1 d PGU A 1 H14 H 0.8480 0.9399 0.4731 0.042 Uiso 0.278(5) 1 d PG A 1 C15 C 0.6076(17) 0.8796(11) 0.5595(9) 0.0399(16) Uani 0.278(5) 1 d PGU A 1 H15 H 0.6981 0.7949 0.5988 0.048 Uiso 0.278(5) 1 d PG A 1 C16 C 0.3825(18) 0.9193(12) 0.5761(9) 0.0417(18) Uani 0.278(5) 1 d PGU A 1 H16 H 0.3224 0.8612 0.6265 0.050 Uiso 0.278(5) 1 d PG A 1 C17 C 0.3129(12) 1.0830(14) 0.4790(11) 0.0363(18) Uani 0.222(5) 1 d PGU A 2 H17 H 0.1686 1.1413 0.4674 0.044 Uiso 0.222(5) 1 d PG A 2 C18 C 0.482(2) 1.1267(12) 0.4251(9) 0.0376(17) Uani 0.222(5) 1 d PGU A 2 H18 H 0.4502 1.2142 0.3775 0.045 Uiso 0.222(5) 1 d PG A 2 C19 C 0.6971(16) 1.0395(16) 0.4425(9) 0.0375(17) Uani 0.222(5) 1 d PGU A 2 H19 H 0.8100 1.0687 0.4065 0.045 Uiso 0.222(5) 1 d PG A 2 C20 C 0.7440(13) 0.9086(15) 0.5138(11) 0.0383(19) Uani 0.222(5) 1 d PGU A 2 H20 H 0.8882 0.8503 0.5254 0.046 Uiso 0.222(5) 1 d PG A 2 C21 C 0.575(2) 0.8649(12) 0.5677(9) 0.0381(18) Uani 0.222(5) 1 d PGU A 2 H21 H 0.6067 0.7774 0.6153 0.046 Uiso 0.222(5) 1 d PG A 2 C22 C 0.3597(18) 0.9521(16) 0.5503(10) 0.0387(18) Uani 0.222(5) 1 d PGU A 2 H22 H 0.2469 0.9229 0.5863 0.046 Uiso 0.222(5) 1 d PG A 2 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 0.03058(12) 0.02787(12) 0.02966(13) 0.00625(7) -0.00649(7) -0.01281(8) Cl1 0.0374(2) 0.0394(3) 0.0366(2) 0.00248(19) -0.00036(18) -0.01395(19) Si1 0.0395(3) 0.0273(3) 0.0356(3) 0.0076(2) -0.0074(2) -0.0125(2) N1 0.0315(7) 0.0277(7) 0.0292(7) 0.0028(6) -0.0037(6) -0.0117(6) C1 0.0329(8) 0.0299(9) 0.0312(9) 0.0007(7) -0.0024(7) -0.0136(7) C2 0.0394(9) 0.0249(8) 0.0283(8) 0.0006(7) -0.0003(7) -0.0095(7) C3 0.0373(9) 0.0333(9) 0.0304(9) 0.0040(7) -0.0069(7) -0.0072(7) C4 0.0315(8) 0.0380(10) 0.0357(9) -0.0002(7) -0.0066(7) -0.0125(7) C5 0.0344(8) 0.0315(9) 0.0310(9) 0.0018(7) -0.0020(7) -0.0143(7) C6 0.0438(10) 0.0302(9) 0.0306(9) 0.0021(7) -0.0051(7) -0.0117(8) C7 0.0476(10) 0.0305(9) 0.0347(9) 0.0029(7) -0.0054(8) -0.0124(8) C8 0.0521(11) 0.0473(11) 0.0410(11) 0.0104(9) -0.0113(9) -0.0171(9) C9 0.0449(11) 0.0588(14) 0.0713(16) 0.0261(12) -0.0127(11) -0.0177(10) C10 0.0811(16) 0.0334(11) 0.0548(13) -0.0009(9) -0.0111(12) -0.0175(11) C11 0.037(3) 0.040(3) 0.039(3) -0.006(2) 0.000(2) -0.014(2) C12 0.034(3) 0.037(3) 0.038(3) -0.001(2) 0.000(2) -0.011(2) C13 0.036(3) 0.038(2) 0.040(2) -0.003(2) 0.000(2) -0.011(2) C14 0.030(3) 0.038(3) 0.037(3) -0.005(2) -0.001(2) -0.011(2) C15 0.038(3) 0.039(2) 0.040(2) 0.001(2) -0.001(2) -0.011(2) C16 0.041(3) 0.040(3) 0.041(3) -0.001(2) -0.001(3) -0.010(2) C17 0.032(3) 0.036(3) 0.039(3) -0.002(2) -0.002(3) -0.010(2) C18 0.035(3) 0.036(3) 0.039(3) -0.002(2) 0.000(3) -0.011(2) C19 0.035(3) 0.038(3) 0.039(3) 0.000(2) 0.001(3) -0.012(2) C20 0.038(3) 0.035(3) 0.038(3) 0.000(2) -0.002(3) -0.009(3) C21 0.037(3) 0.037(3) 0.040(3) 0.000(2) 0.001(3) -0.015(2) C22 0.037(3) 0.038(3) 0.039(3) 0.002(2) 0.002(3) -0.013(2) _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 N1 2.0163(14) 2_666 ? Pd1 N1 2.0163(14) . ? Pd1 Cl1 2.3018(6) . ? Pd1 Cl1 2.3018(6) 2_666 ? Si1 C7 1.8482(19) . ? Si1 C10 1.852(2) . ? Si1 C9 1.858(2) . ? Si1 C8 1.861(2) . ? N1 C1 1.339(2) . ? N1 C5 1.343(2) . ? C1 C2 1.393(2) . ? C1 H1 0.9300 . ? C2 C3 1.398(3) . ? C2 C6 1.439(2) . ? C3 C4 1.373(3) . ? C3 H3 0.9300 . ? C4 C5 1.378(2) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.200(3) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.3900 . ? C11 C16 1.3900 . ? C11 H11 0.9300 . ? C12 C13 1.3900 . ? C12 H12 0.9299 . ? C13 C14 1.3899 . ? C13 H13 0.9300 . ? C14 C15 1.3900 . ? C14 H14 0.9300 . ? C15 C16 1.3900 . ? C15 H15 0.9300 . ? C16 H16 0.9301 . ? C17 C18 1.3900 . ? C17 C22 1.3901 . ? C17 H17 0.9300 . ? C18 C19 1.3900 . ? C18 H18 0.9300 . ? C19 C20 1.3900 . ? C19 H19 0.9300 . ? C20 C21 1.3901 . ? C20 H20 0.9300 . ? C21 C22 1.3900 . ? C21 H21 0.9299 . ? C22 H22 0.9300 . ? 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 N1 Pd1 N1 180.00(6) 2_666 . ? N1 Pd1 Cl1 90.52(4) 2_666 . ? N1 Pd1 Cl1 89.48(4) . . ? N1 Pd1 Cl1 89.48(4) 2_666 2_666 ? N1 Pd1 Cl1 90.52(4) . 2_666 ? Cl1 Pd1 Cl1 180.0 . 2_666 ? C7 Si1 C10 107.51(10) . . ? C7 Si1 C9 108.43(9) . . ? C10 Si1 C9 111.40(12) . . ? C7 Si1 C8 107.60(9) . . ? C10 Si1 C8 111.27(10) . . ? C9 Si1 C8 110.47(11) . . ? C1 N1 C5 119.14(14) . . ? C1 N1 Pd1 121.94(11) . . ? C5 N1 Pd1 118.79(11) . . ? N1 C1 C2 122.24(15) . . ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? C1 C2 C3 117.97(15) . . ? C1 C2 C6 120.55(15) . . ? C3 C2 C6 121.47(15) . . ? C4 C3 C2 119.23(15) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 119.61(16) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N1 C5 C4 121.80(16) . . ? N1 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C7 C6 C2 178.17(19) . . ? C6 C7 Si1 176.75(18) . . ? Si1 C8 H8A 109.5 . . ? Si1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si1 C9 H9A 109.5 . . ? Si1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si1 C10 H10A 109.5 . . ? Si1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C16 120.0 . . ? C12 C11 H11 120.0 . . ? H11 C11 C16 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? H12 C12 C11 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13 120.0 . . ? H13 C13 C12 120.0 . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? H14 C14 C15 120.0 . . ? C14 C15 C16 120.0 . . ? C14 C15 H15 120.0 . . ? H15 C15 C16 120.0 . . ? C15 C16 C11 120.0 . . ? C15 C16 H16 120.0 . . ? H16 C16 C11 120.0 . . ? C18 C17 C22 120.0 . . ? C18 C17 H17 120.0 . . ? C22 C17 H17 120.0 . . ? C19 C18 C17 120.0 . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C19 C20 120.0 . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C19 C20 C21 120.0 . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C17 120.0 . . ? C21 C22 H22 120.0 . . ? C17 C22 H22 120.0 . . ? 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 Cl1 Pd1 N1 C1 -64.41(13) . . . . ? Cl1 Pd1 N1 C1 115.59(13) 2_666 . . . ? Cl1 Pd1 N1 C5 111.32(12) . . . . ? Cl1 Pd1 N1 C5 -68.68(12) 2_666 . . . ? C5 N1 C1 C2 -1.0(3) . . . . ? Pd1 N1 C1 C2 174.75(12) . . . . ? N1 C1 C2 C3 0.4(3) . . . . ? N1 C1 C2 C6 -178.67(16) . . . . ? C1 C2 C3 C4 0.2(3) . . . . ? C6 C2 C3 C4 179.24(17) . . . . ? C2 C3 C4 C5 -0.2(3) . . . . ? C1 N1 C5 C4 1.0(3) . . . . ? Pd1 N1 C5 C4 -174.86(13) . . . . ? C3 C4 C5 N1 -0.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.36 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.215 _refine_diff_density_min -0.361 _refine_diff_density_rms 0.051 _publ_requested_category CM _publ_section_references ; Sheldrick, G.M. (2001). SHELX-97-2. Program for crystal structure solution and refinement. Institute fur anorg chemie, G\"ottingen, Germany. Bruker AXS, Inc. (2001). Madison, Wisconsin, USA. ; _publ_section_figure_captions ; Figure 1. SHELXTL (Bruker, 2000) plot showing 35% probability ellipsoids for non-H atoms and circles of arbitrary size for H atoms. ; _publ_section_exptl_prep ; Crystals were grown by vapor diffusion of hexane into a benzene solution. Five frame series were filtered for statistical outliers then corrected for absorption by integration using SHELXTL/XPREP (Bruker, 2001) before using SAINT/SADABS (Bruker, 2001) to sort, merge, and scale the combined data. A series of identical frames was collected twice during the experiment to monitor decay. No decay correction was applied. ; _publ_section_exptl_refinement ; Systematic conditions suggested the ambiguous space group. Structure was solved by direct methods (Sheldrick, 2001). The proposed model imposes inversion symmetry on the host Pd complex and includes two positions for the benzene solvate disordered about a center. Positions for the disordered solvate were refined as an idealized rigid group. Anisotropic displacement parameters for the disordered solvate were restrained to be similar and isotropic with effective standard deviations of 0.01 and 0.005, respectively. Methyl H atom positions, R-CH~3~, were optimized by rotation about R-C bonds with idealized C-H, R--H and H--H distances. Remaining H atoms were included as riding idealized contributors. Methyl H atom U's were assigned as 1.5 times Ueq of adjacent atom; remaining H atom U's were assigned as 1.2 times adjacent Ueq. The space group choice was confirmed by successful convergence of the full-matrix least-squares refinement on F^2^ (Sheldrick, 2001). The highest peaks in the final difference Fourier map were in the vicinity of atoms Pd1, Si1, and the alkyne; the final map had no other significant features. A final analysis of variance between observed and calculated structure factors showed no dependence on amplitude or resolution. ; _publ_contact_author ; Jeffrey S. Moore University of Illinois at Urbana-Champaign Departments of Chemistry and Materials Science & Engineering 600 South Mathews Avenue Urbana, Illinois 61801 USA ; _publ_contact_author_phone '1 217 244 4024' _publ_contact_author_fax '1 217 244 8024' _publ_contact_author_email jsmoore@uiuc.edu _publ_contact_letter ; This CIF submission is supporting information for publication as a in J. Am. Chem. Soc.. ; _publ_requested_journal 'J. Am. Chem. Soc.' _publ_requested_coeditor_name ? _publ_section_title ; g57bas ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_acknowledgements ; The Materials Chemistry Laboratory at the University of Illinois was supported in part by Grant No. NSF CHE 95-03145 from the National Science Foundation. ; loop_ _publ_author_name _publ_author_address 'Moore, Jeffrey S.' ; University of Illinois at Urbana-Champaign Departments of Chemistry and Materials Science & Engineering 600 South Mathews Avenue Urbana, Illinois 61801 USA ; 'Stone, Matthew T.' ; University of Illinois at Urbana-Champaign Departments of Chemistry 600 South Mathews Avenue Urbana, Illinois 61801 USA ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 0.00 1.00 0.0800 0.00 0.00 -1.00 0.0800 0.00 1.00 0.00 0.0900 0.00 -1.00 0.00 0.0900 1.00 1.00 1.00 0.2400 -1.00 -1.00 -1.00 0.2400 1.00 0.00 0.00 0.2700 -1.00 0.00 0.00 0.2700