#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010301.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_2010301 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1994 _journal_volume 50 _journal_page_first 1872 _journal_page_last 1873 _publ_section_title ; T {\bf A Cyclopalladated Complex; C~37~H~32~ClNPd} ; loop_ _publ_author_name 'Tomita, K.' 'Caires, A.C.' 'Luccaneto, V.A.De.' 'Mauro, A.E.' _chemical_formula_moiety 'C37 H32 Cl1 N1 Pd1' _chemical_formula_sum 'C37 H32 Cl N Pd' _[local]_cod_chemical_formula_sum_orig 'C37 H32 Cl1 N1 Pd1' _chemical_formula_weight 632.51 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,y,1/2-z' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '-x,-y,-z' '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' _cell_length_a 14.3000(10) _cell_length_b 18.2020(10) _cell_length_c 23.3470(10) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 6077.0(6) _cell_formula_units_Z 8 _cell_measurement_temperature 'room temperature' _exptl_crystal_density_diffrn 1.383 _refine_ls_R_factor_obs 0.052 _refine_ls_wR_factor_obs 0.041 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pd .92415(2) .09808(2) .154030(10) Cl 1.03441(9) .00936(7) .17723(5) N .8168(3) .0379(2) .2042(2) C(1) 1.0139(3) .1655(2) .1145(2) C(2) .9674(3) .2277(3) .1170(2) C(3) .8704(3) .2092(3) .1387(2) C(4) .8184(3) .1605(2) .1045(2) C(5) .7154(3) .1445(2) .1163(2) C(6) .6795(3) .1138(2) .1675(2) C(7) .7369(4) .0877(3) .2176(2) C(8) 1.1022(3) .1461(2) .0870(2) C(9) 1.1817(4) .1244(3) .1176(2) C(10) 1.2623(4) .1055(3) .0897(3) C(11) 1.2666(4) .1067(3) .0309(3) C(12) 1.1906(4) .1290(3) .0003(2) C(13) 1.1088(3) .1475(3) .0282(2) C(14) .9942(3) .3037(3) .1024(2) C(15) 1.0875(3) .3229(3) .0921(2) C(16) 1.1117(3) .3940(3) .0772(2) C(17) 1.0438(4) .4489(3) .0733(2) C(18) .9528(4) .4305(3) .0839(2) C(19) .9276(3) .3595(3) .0984(2) C(20) .8372(3) .2462(2) .1920(2) C(21) .8985(3) .2548(3) .2369(2) C(22) .8713(5) .2880(3) .2879(2) C(23) .7822(5) .3127(3) .2938(2) C(24) .7191(4) .3060(3) .2500(3) C(25) .7465(4) .2739(2) .1980(2) C(26) .8453(3) .1458(3) .0431(2) C(27) .8514(3) .2046(2) .0049(2) C(28) .8730(3) .1916(3) -.0523(2) C(29) .8907(3) .1215(3) -.0713(2) C(30) .8841(3) .0620(3) -.0338(2) C(31) .8605(3) .0748(2) .0228(2) C(32) .6539(3) .1653(3) .0732(2) C(33) .5572(4) .1602(3) .0811(2) C(34) .5232(4) .1341(3) .1305(3) C(35) .5825(4) .1092(3) .1741(2) C(36) .8553(3) .0140(3) .2612(2) C(37) .7827(3) -.0256(3) .1718(2) H(7A) .691 .059 .247 H(7B) .765 .136 .240 H(9) 1.178 .122 .164 H(10) 1.324 .087 .114 H(11) 1.332 .091 .009 H(12) 1.194 .131 -.047 H(13) 1.048 .164 .003 H(15) 1.142 .281 .096 H(16) 1.186 .408 .069 H(17) 1.066 .505 .061 H(18) .898 .474 .081 H(19) .854 .346 .106 H(21) .971 .235 .232 H(22) .921 .292 .323 H(23) .759 .338 .333 H(24) .648 .326 .254 H(25) .697 .269 .162 H(27) .838 .260 .020 H(28) .878 .237 -.082 H(29) .910 .112 -.116 H(30) .895 .006 -.049 H(31) .854 .029 .053 H(32) .682 .186 .032 H(33) .510 .179 .048 H(34) .448 .131 .138 H(35) .553 .087 .214 H(36A) .882 .055 .290 H(36B) .800 -.020 .279 H(36C) .911 -.023 .248 H(37A) .753 -.006 .133 H(37B) .839 -.063 .160 H(37C) .731 -.053 .198 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd Cl . . 2.3210(10) yes Pd C(1) . . 2.002(4) yes Pd C(4) . . 2.217(4) yes C(1) C(2) . . 1.316(7) yes C(3) C(4) . . 1.406(6) yes C(5) C(6) . . 1.415(7) yes C(7) N . . 1.492(7) yes Pd N . . 2.220(3) yes Pd C(3) . . 2.193(4) yes Pd C(3-4) . . 2.090 yes C(2) C(3) . . 1.514(6) yes C(4) C(5) . . 1.527(6) yes C(6) C(7) . . 1.506(7) yes N C(36) . . 1.504(6) no N C(37) . . 1.464(6) no C(1) C(8) . . 1.458(7) no C(2) C(14) . . 1.475(6) no C(3) C(20) . . 1.493(6) no C(4) C(26) . . 1.509(6) no C(5) C(32) . . 1.389(7) no C(6) C(35) . . 1.398(7) no C(7) H(7A) . . 1.090(4) no C(7) H(7B) . . 1.100(4) no C(8) C(9) . . 1.399(7) no C(8) C(13) . . 1.376(7) no C(9) C(10) . . 1.367(8) no C(17) H(17) . . 1.099(5) no C(18) C(19) . . 1.384(7) no C(18) H(18) . . 1.113(5) no C(19) H(19) . . 1.089(5) no C(20) C(21) . . 1.376(7) no C(20) C(25) . . 1.398(7) no C(21) C(22) . . 1.390(8) no C(21) H(21) . . 1.099(5) no C(22) C(23) . . 1.358(10) no C(22) H(22) . . 1.089(5) no C(23) C(24) . . 1.369(10) no C(23) H(23) . . 1.083(5) no C(24) C(25) . . 1.403(8) no C(24) H(24) . . 1.093(5) no C(25) H(25) . . 1.100(5) no C(26) C(27) . . 1.395(6) no C(26) C(31) . . 1.393(6) no C(27) C(28) . . 1.391(7) no C(27) H(27) . . 1.086(4) no C(28) C(29) . . 1.375(7) no C(28) H(28) . . 1.089(4) no C(29) C(30) . . 1.396(7) no C(29) H(29) . . 1.086(4) no C(30) C(31) . . 1.383(7) no C(30) H(30) . . 1.090(4) no C(9) H(9) . . 1.094(5) no C(10) C(11) . . 1.376(10) no C(10) H(10) . . 1.106(5) no C(11) C(12) . . 1.362(9) no C(11) H(11) . . 1.105(5) no C(12) C(13) . . 1.381(8) no C(12) H(12) . . 1.114(5) no C(13) H(13) . . 1.093(5) no C(14) C(15) . . 1.400(7) no C(14) C(19) . . 1.395(7) no C(15) C(16) . . 1.385(8) no C(15) H(15) . . 1.102(5) no C(16) C(17) . . 1.396(8) no C(16) H(16) . . 1.103(5) no C(17) C(18) . . 1.367(8) no C(31) H(31) . . 1.096(4) no C(32) C(33) . . 1.398(7) no C(32) H(32) . . 1.101(5) no C(33) C(34) . . 1.340(9) no C(33) H(33) . . 1.087(5) no C(34) C(35) . . 1.400(9) no C(34) H(34) . . 1.095(5) no C(35) H(35) . . 1.094(5) no C(36) H(36A) . . 1.072(5) no C(36) H(36B) . . 1.078(5) no C(36) H(36C) . . 1.083(5) no C(37) H(37A) . . 1.073(4) no C(37) H(37B) . . 1.086(5) no C(37) H(37C) . . 1.090(4) no