#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4060617.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4060617 _journal_name_full 'Organometallics' _journal_year 2006 _cell_length_a 10.2281(2) _cell_angle_alpha 90 _cell_length_b 16.4845(4) _cell_angle_beta 98.8095(8) _cell_length_c 11.6363(3) _cell_angle_gamma 90 _cell_volume 1938.79(8) _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_formula_units_Z 4 _chemical_formula_sum 'C20 H21 Cl2 N3 Pd1' _chemical_formula_moiety ' C20 H21 Cl2 N3 Pd1 ' _chemical_formula_weight 480.71 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.647 _diffrn_ambient_temperature 150 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_occupancy _atom_site_adp_type Pd1 Pd 0.14011(2) 0.458376(12) 0.384618(17) 0.0169 1.0000 Uani Cl1 Cl 0.04967(7) 0.34810(4) 0.46920(6) 0.0274 1.0000 Uani Cl2 Cl 0.03939(8) 0.40869(4) 0.20856(6) 0.0281 1.0000 Uani C1 C 0.2055(3) 0.56929(16) 0.3417(2) 0.0180 1.0000 Uani N1 N 0.2081(2) 0.62636(14) 0.25917(19) 0.0200 1.0000 Uani C2 C 0.2681(3) 0.69724(17) 0.3075(3) 0.0241 1.0000 Uani C3 C 0.3034(3) 0.68581(17) 0.4220(3) 0.0232 1.0000 Uani N2 N 0.2647(2) 0.60730(13) 0.44283(19) 0.0188 1.0000 Uani C4 C 0.2908(3) 0.56395(16) 0.5466(2) 0.0187 1.0000 Uani N3 N 0.2475(2) 0.49106(14) 0.54123(19) 0.0186 1.0000 Uani C5 C 0.3689(3) 0.60532(16) 0.6477(2) 0.0194 1.0000 Uani C6 C 0.3072(3) 0.66307(18) 0.7075(3) 0.0257 1.0000 Uani C7 C 0.3792(3) 0.7017(2) 0.8027(3) 0.0287 1.0000 Uani C8 C 0.5113(3) 0.68276(19) 0.8362(2) 0.0274 1.0000 Uani C9 C 0.5733(3) 0.6257(2) 0.7757(3) 0.0286 1.0000 Uani C10 C 0.5016(3) 0.58624(17) 0.6809(3) 0.0240 1.0000 Uani C11 C 0.1539(3) 0.61964(18) 0.1312(2) 0.0227 1.0000 Uani C12 C 0.1817(4) 0.6985(2) 0.0693(3) 0.0356 1.0000 Uani C13 C 0.0049(3) 0.60845(19) 0.1207(3) 0.0272 1.0000 Uani C14 C 0.2236(3) 0.54998(19) 0.0798(3) 0.0289 1.0000 Uani C15 C 0.2870(3) 0.43793(16) 0.6389(2) 0.0191 1.0000 Uani C16 C 0.2598(3) 0.45744(18) 0.7494(2) 0.0249 1.0000 Uani C17 C 0.3126(3) 0.4084(2) 0.8431(2) 0.0293 1.0000 Uani C18 C 0.3879(3) 0.34136(19) 0.8265(3) 0.0265 1.0000 Uani C19 C 0.4096(3) 0.32078(18) 0.7153(3) 0.0244 1.0000 Uani C20 C 0.3595(3) 0.36957(16) 0.6213(2) 0.0219 1.0000 Uani H21 H 0.2823 0.7480 0.2639 0.0284 1.0000 Uiso H31 H 0.3482 0.7255 0.4801 0.0271 1.0000 Uiso H61 H 0.2118 0.6767 0.6823 0.0305 1.0000 Uiso H71 H 0.3357 0.7431 0.8470 0.0344 1.0000 Uiso H81 H 0.5628 0.7107 0.9049 0.0322 1.0000 Uiso H91 H 0.6691 0.6129 0.8001 0.0335 1.0000 Uiso H101 H 0.5451 0.5446 0.6370 0.0285 1.0000 Uiso H121 H 0.1458 0.6940 -0.0154 0.0426 1.0000 Uiso H122 H 0.1381 0.7449 0.1038 0.0426 1.0000 Uiso H123 H 0.2793 0.7080 0.0791 0.0426 1.0000 Uiso H131 H -0.0341 0.6038 0.0367 0.0319 1.0000 Uiso H132 H -0.0345 0.6562 0.1557 0.0319 1.0000 Uiso H133 H -0.0145 0.5580 0.1627 0.0319 1.0000 Uiso H141 H 0.1886 0.5449 -0.0050 0.0353 1.0000 Uiso H142 H 0.3209 0.5609 0.0902 0.0353 1.0000 Uiso H143 H 0.2071 0.4984 0.1204 0.0353 1.0000 Uiso H161 H 0.2038 0.5055 0.7614 0.0305 1.0000 Uiso H171 H 0.2955 0.4222 0.9232 0.0353 1.0000 Uiso H181 H 0.4270 0.3075 0.8945 0.0313 1.0000 Uiso H191 H 0.4613 0.2709 0.7028 0.0291 1.0000 Uiso H201 H 0.3758 0.3552 0.5412 0.0262 1.0000 Uiso 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 0.02026(10) 0.01441(10) 0.01550(10) 0.00024(8) 0.00066(7) -0.00052(9) Cl1 0.0308(4) 0.0226(3) 0.0268(3) 0.0069(3) -0.0017(3) -0.0080(3) Cl2 0.0384(4) 0.0244(3) 0.0189(3) -0.0014(3) -0.0039(3) -0.0068(3) C1 0.0178(12) 0.0160(12) 0.0197(12) 0.0002(10) 0.0012(10) 0.0014(10) N1 0.0221(11) 0.0186(11) 0.0191(11) 0.0036(9) 0.0026(9) 0.0002(9) C2 0.0247(14) 0.0179(13) 0.0284(15) 0.0031(11) -0.0002(11) -0.0029(11) C3 0.0247(14) 0.0167(13) 0.0264(14) 0.0017(11) -0.0016(11) -0.0007(11) N2 0.0215(11) 0.0157(11) 0.0181(11) 0.0003(9) -0.0003(9) -0.0028(9) C4 0.0182(12) 0.0184(13) 0.0186(12) 0.0017(10) 0.0007(10) 0.0025(10) N3 0.0225(11) 0.0169(10) 0.0157(10) 0.0005(9) 0.0007(8) 0.0018(9) C5 0.0205(13) 0.0170(13) 0.0194(12) 0.0002(10) -0.0009(10) -0.0007(10) C6 0.0226(14) 0.0254(15) 0.0283(15) -0.0048(12) 0.0019(11) 0.0018(12) C7 0.0308(16) 0.0318(16) 0.0234(14) -0.0077(13) 0.0043(12) -0.0040(13) C8 0.0311(15) 0.0295(15) 0.0199(14) -0.0016(12) -0.0016(12) -0.0062(13) C9 0.0229(14) 0.0335(16) 0.0273(15) 0.0047(13) -0.0032(11) 0.0005(13) C10 0.0232(14) 0.0222(14) 0.0260(14) -0.0006(12) 0.0012(11) 0.0020(11) C11 0.0293(15) 0.0227(14) 0.0159(12) 0.0048(11) 0.0025(11) 0.0003(12) C12 0.057(2) 0.0271(16) 0.0221(15) 0.0083(12) 0.0044(14) -0.0058(15) C13 0.0286(15) 0.0284(15) 0.0228(14) 0.0025(12) -0.0019(11) 0.0022(12) C14 0.0340(16) 0.0299(16) 0.0244(14) -0.0003(13) 0.0096(12) 0.0027(13) C15 0.0209(13) 0.0190(13) 0.0161(12) 0.0023(10) -0.0013(10) -0.0024(10) C16 0.0302(14) 0.0237(13) 0.0223(13) 0.0003(12) 0.0086(11) 0.0033(13) C17 0.0388(17) 0.0328(16) 0.0167(13) 0.0020(12) 0.0057(12) -0.0011(14) C18 0.0283(15) 0.0275(15) 0.0225(14) 0.0039(12) 0.0000(11) -0.0021(12) C19 0.0231(14) 0.0212(13) 0.0285(15) 0.0020(12) 0.0024(11) 0.0023(11) C20 0.0267(13) 0.0178(12) 0.0211(13) -0.0016(11) 0.0032(10) 0.0031(12) 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd1 . Cl1 . 2.3255(7) yes Pd1 . Cl2 . 2.2984(7) yes Pd1 . C1 . 2.035(3) yes Pd1 . N3 . 2.051(2) yes C1 . N1 . 1.348(3) yes C1 . N2 . 1.388(3) yes N1 . C2 . 1.397(4) yes N1 . C11 . 1.511(3) yes C2 . C3 . 1.340(4) yes C2 . H21 . 1.000 no C3 . N2 . 1.386(3) yes C3 . H31 . 1.000 no N2 . C4 . 1.393(3) yes C4 . N3 . 1.279(4) yes C4 . C5 . 1.484(4) yes N3 . C15 . 1.443(3) yes C5 . C6 . 1.387(4) yes C5 . C10 . 1.390(4) yes C6 . C7 . 1.387(4) yes C6 . H61 . 1.000 no C7 . C8 . 1.384(4) yes C7 . H71 . 1.000 no C8 . C9 . 1.385(5) yes C8 . H81 . 1.000 no C9 . C10 . 1.388(4) yes C9 . H91 . 1.000 no C10 . H101 . 1.000 no C11 . C12 . 1.533(4) yes C11 . C13 . 1.521(4) yes C11 . C14 . 1.522(4) yes C12 . H121 . 1.000 no C12 . H122 . 1.000 no C12 . H123 . 1.000 no C13 . H131 . 1.000 no C13 . H132 . 1.000 no C13 . H133 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . C16 . 1.393(4) yes C15 . C20 . 1.381(4) yes C16 . C17 . 1.398(4) yes C16 . H161 . 1.000 no C17 . C18 . 1.378(4) yes C17 . H171 . 1.000 no C18 . C19 . 1.387(4) yes C18 . H181 . 1.000 no C19 . C20 . 1.391(4) yes C19 . H191 . 1.000 no C20 . H201 . 1.000 no