#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010330.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_2010330 _journal_name_full 'Acta Crystallographica' _journal_year 1994 _journal_volume C50 _journal_page_first 1880 _journal_page_last 1882 _publ_section_title ; A Distorted Planar Palladium Complex with Maleonitriledithiolato and Triphenylphosphine Ligands, [Pd(PPh~3~)~2~(mnt)] ; loop_ _publ_author_name 'Ebihara, Masahiro' 'Tsuchiya, Masaki' 'Kawamura, Takashi' _chemical_formula_moiety '[Pd(C4 N2 S2 )(C18 H15 P )2 ]' _chemical_formula_sum 'C40 H30 N2 P2 Pd S2' _chemical_formula_weight 771.16 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x, -y,1/2+z' _cell_length_a 9.119(2) _cell_length_b 11.039(2) _cell_length_c 17.9710(10) _cell_angle_alpha 90 _cell_angle_beta 101.070(10) _cell_angle_gamma 90 _cell_volume 1775.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 23.0 _exptl_crystal_density_diffrn 1.442 _diffrn_ambient_temperature 23.0 _refine_ls_R_factor_obs 0.046 _refine_ls_wR_factor_obs 0.057 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Pd1 0.0000 0.19837(6) 0.0000 0.02680(10) Uij ? ? S1 0.1364(3) 0.3627(3) -0.0305(2) 0.0391(8) Uij ? ? S2 0.0225(3) 0.1104(2) -0.11330(10) 0.0353(8) Uij ? ? P1 -0.0966(3) 0.0191(2) 0.03450(10) 0.0285(6) Uij ? ? P2 -0.0666(3) 0.3188(2) 0.09480(10) 0.0318(8) Uij ? ? N1 0.2660(10) 0.4940(10) -0.1964(7) 0.082(5) Uij ? ? N2 0.095(2) 0.1970(10) -0.3000(7) 0.082(6) Uij ? ? C1 0.1500(10) 0.3313(9) -0.1232(5) 0.034(3) Uij ? ? C2 0.1000(10) 0.2261(10) -0.1581(6) 0.034(3) Uij ? ? C3 0.2160(10) 0.4220(10) -0.1639(7) 0.048(4) Uij ? ? C4 0.1000(10) 0.2080(10) -0.2379(7) 0.049(4) Uij ? ? C5 -0.0110(10) -0.0166(9) 0.1321(5) 0.032(3) Uij ? ? C6 -0.0900(10) -0.0700(10) 0.1825(6) 0.045(4) Uij ? ? C7 -0.0120(10) -0.1040(10) 0.2538(6) 0.055(4) Uij ? ? C8 0.1380(10) -0.0830(10) 0.2745(6) 0.054(4) Uij ? ? C9 0.2180(10) -0.0290(10) 0.2264(6) 0.045(4) Uij ? ? C10 0.1430(10) 0.0060(10) 0.1560(6) 0.042(4) Uij ? ? C11 -0.3000(10) 0.0133(9) 0.0189(5) 0.033(3) Uij ? ? C12 -0.3740(10) -0.0900(10) 0.0336(6) 0.041(4) Uij ? ? C13 -0.5270(10) -0.0940(10) 0.0212(7) 0.052(4) Uij ? ? C14 -0.6060(10) 0.0050(10) -0.0083(7) 0.057(5) Uij ? ? C15 -0.5360(10) 0.1060(10) -0.0246(7) 0.055(4) Uij ? ? C16 -0.3810(10) 0.1120(10) -0.0116(6) 0.040(3) Uij ? ? C17 -0.0540(10) -0.1164(9) -0.0156(5) 0.032(3) Uij ? ? C18 0.0570(10) -0.1980(10) 0.0118(6) 0.046(4) Uij ? ? C19 0.0850(10) -0.2970(10) -0.0275(7) 0.059(4) Uij ? ? C20 0.000(2) -0.3200(10) -0.0971(8) 0.068(5) Uij ? ? C21 -0.1150(10) -0.2410(10) -0.1267(7) 0.056(4) Uij ? ? C22 -0.1430(10) -0.1407(10) -0.0869(6) 0.045(4) Uij ? ? C23 -0.1360(10) 0.2535(10) 0.1753(6) 0.035(3) Uij ? ? C24 -0.0420(10) 0.2390(10) 0.2449(7) 0.049(4) Uij ? ? C25 -0.092(2) 0.1890(10) 0.3053(8) 0.058(5) Uij ? ? C26 -0.238(2) 0.1530(10) 0.2967(8) 0.067(5) Uij ? ? C27 -0.3320(10) 0.1680(10) 0.2291(8) 0.057(4) Uij ? ? C28 -0.2810(10) 0.2180(10) 0.1691(6) 0.048(4) Uij ? ? C29 -0.2170(10) 0.4200(9) 0.0496(6) 0.038(3) Uij ? ? C30 -0.2520(10) 0.4320(10) -0.0289(6) 0.047(4) Uij ? ? C31 -0.3700(10) 0.5050(10) -0.0624(7) 0.058(4) Uij ? ? C32 -0.452(2) 0.5650(10) -0.0197(8) 0.067(5) Uij ? ? C33 -0.420(2) 0.5560(10) 0.0566(8) 0.065(5) Uij ? ? C34 -0.3050(10) 0.4840(10) 0.0923(7) 0.055(4) Uij ? ? C35 0.0890(10) 0.4131(10) 0.1416(6) 0.039(3) Uij ? ? C36 0.2320(10) 0.3680(10) 0.1574(6) 0.050(4) Uij ? ? C37 0.3480(10) 0.4340(10) 0.1961(8) 0.064(5) Uij ? ? C38 0.330(2) 0.543(2) 0.2190(10) 0.083(6) Uij ? ? C39 0.199(2) 0.5920(10) 0.2040(10) 0.100(6) Uij ? ? C40 0.071(2) 0.5290(10) 0.1654(8) 0.071(5) Uij ? ? H6 -0.1981 -0.0858 0.1669 0.0544 Uiso calc C6 H7 -0.0667 -0.1415 0.2908 0.0662 Uiso calc C7 H8 0.1930 -0.1047 0.3255 0.0642 Uiso calc C8 H9 0.3242 -0.0176 0.2421 0.0535 Uiso calc C9 H10 0.1991 0.0474 0.1222 0.0500 Uiso calc C10 H12 -0.3175 -0.1612 0.0523 0.0493 Uiso calc C12 H13 -0.5782 -0.1688 0.0332 0.0642 Uiso calc C13 H14 -0.7142 0.0034 -0.0160 0.0718 Uiso calc C14 H15 -0.5956 0.1757 -0.0450 0.0659 Uiso calc C15 H16 -0.3313 0.1840 -0.0248 0.0534 Uiso calc C16 H18 0.1183 -0.1824 0.0601 0.0553 Uiso calc C18 H19 0.1667 -0.3504 -0.0069 0.0695 Uiso calc C19 H20 0.0176 -0.3922 -0.1250 0.0770 Uiso calc C20 H21 -0.1800 -0.2554 -0.1762 0.0682 Uiso calc C21 H22 -0.2233 -0.0864 -0.1072 0.0561 Uiso calc C22 H24 0.0622 0.2648 0.2504 0.0598 Uiso calc C24 H25 -0.0273 0.1808 0.3545 0.0712 Uiso calc C25 H26 -0.2790 0.1135 0.3371 0.0787 Uiso calc C26 H27 -0.4378 0.1417 0.2219 0.0690 Uiso calc C27 H28 -0.3489 0.2303 0.1203 0.0556 Uiso calc C28 H30 -0.1932 0.3863 -0.0591 0.0558 Uiso calc C30 H31 -0.3922 0.5158 -0.1178 0.0722 Uiso calc C31 H32 -0.5381 0.6147 -0.0434 0.0823 Uiso calc C32 H33 -0.4785 0.6014 0.0875 0.0761 Uiso calc C33 H34 -0.2831 0.4765 0.1471 0.0636 Uiso calc C34 H36 0.2522 0.2858 0.1396 0.0595 Uiso calc C36 H37 0.4482 0.3990 0.2064 0.0777 Uiso calc C37 H38 0.4128 0.5899 0.2459 0.0945 Uiso calc C38 H39 0.1831 0.6761 0.2224 0.1104 Uiso calc C39 H40 -0.0319 0.5676 0.1538 0.0885 Uiso calc C40 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd1 0.0304(3) 0.0272(3) 0.0230(3) 0.0012(5) 0.0053(2) -0.0010(4) S1 0.052(2) 0.0350(10) 0.0330(10) -0.0080(10) 0.0150(10) -0.0030(10) S2 0.041(2) 0.0360(10) 0.0280(10) 0.0010(10) 0.0060(10) -0.0060(10) P1 0.0290(10) 0.0280(10) 0.0280(10) 0.0010(10) 0.0030(10) 0.0010(10) P2 0.0390(10) 0.0300(10) 0.0260(10) 0.0010(10) 0.0060(10) -0.0030(10) N1 0.100(10) 0.084(9) 0.069(8) -0.025(8) 0.032(7) 0.014(7) N2 0.110(10) 0.100(10) 0.037(8) 0.028(9) 0.018(9) -0.003(7) C1 0.033(5) 0.040(6) 0.030(5) 0.006(5) 0.011(4) 0.006(4) C2 0.032(6) 0.043(7) 0.026(5) 0.004(5) 0.006(4) 0.008(5) C3 0.052(7) 0.051(8) 0.043(7) -0.007(6) 0.015(6) 0.005(6) C4 0.054(8) 0.058(8) 0.037(6) 0.020(7) 0.014(6) 0.002(6) C5 0.034(5) 0.031(5) 0.026(5) 0.004(4) -0.004(4) 0.001(4) C6 0.040(6) 0.058(7) 0.032(6) -0.002(6) -0.003(5) 0.007(5) C7 0.064(8) 0.064(8) 0.037(6) -0.002(7) 0.009(6) 0.012(6) C8 0.059(8) 0.053(8) 0.038(6) 0.002(7) -0.023(6) -0.001(6) C9 0.038(6) 0.050(7) 0.042(7) -0.003(5) -0.008(5) -0.001(5) C10 0.043(7) 0.045(7) 0.036(6) -0.001(5) 0.004(5) 0.002(5) C11 0.030(5) 0.043(6) 0.023(5) 0.003(5) -0.003(4) -0.001(4) C12 0.035(6) 0.050(7) 0.036(6) -0.003(5) -0.001(5) 0.003(5) C13 0.033(7) 0.068(8) 0.053(8) -0.004(6) 0.006(5) 0.004(7) C14 0.029(6) 0.090(10) 0.050(8) 0.005(7) 0.003(6) 0.002(8) C15 0.044(7) 0.064(8) 0.049(7) 0.019(7) -0.008(5) 0.007(6) C16 0.041(6) 0.044(6) 0.032(6) 0.010(5) -0.002(5) 0.002(5) C17 0.036(5) 0.036(5) 0.025(5) -0.002(5) 0.008(4) 0.001(4) C18 0.049(7) 0.043(6) 0.043(6) 0.015(6) 0.000(5) -0.002(6) C19 0.062(8) 0.049(7) 0.064(8) 0.023(7) 0.007(7) -0.002(7) C20 0.080(10) 0.050(8) 0.075(10) 0.013(8) 0.022(8) -0.021(8) C21 0.068(9) 0.044(7) 0.053(8) -0.005(7) 0.008(7) -0.014(6) C22 0.059(8) 0.036(6) 0.038(6) 0.005(6) 0.004(6) -0.006(5) C23 0.044(7) 0.035(6) 0.028(5) 0.004(5) 0.013(5) -0.004(5) C24 0.054(8) 0.056(8) 0.040(7) 0.003(7) 0.016(6) 0.000(6) C25 0.070(10) 0.070(10) 0.033(8) 0.003(9) 0.019(8) 0.004(7) C26 0.100(10) 0.063(9) 0.053(8) 0.012(9) 0.042(8) 0.017(7) C27 0.057(8) 0.061(9) 0.060(8) -0.001(7) 0.029(7) 0.006(7) C28 0.047(7) 0.054(8) 0.044(6) 0.006(6) 0.011(5) 0.003(6) C29 0.043(6) 0.034(6) 0.037(6) 0.005(5) 0.010(5) 0.001(5) C30 0.054(7) 0.054(7) 0.035(6) 0.006(6) 0.013(5) 0.002(6) C31 0.064(9) 0.067(9) 0.039(7) 0.014(7) -0.001(6) 0.009(6) C32 0.070(10) 0.068(9) 0.057(9) 0.035(8) 0.006(7) 0.005(7) C33 0.068(9) 0.058(9) 0.075(10) 0.027(7) 0.024(8) 0.003(8) C34 0.075(9) 0.047(7) 0.045(7) 0.014(7) 0.020(6) -0.007(6) C35 0.048(7) 0.035(6) 0.034(6) -0.008(5) 0.008(5) -0.003(5) C36 0.048(7) 0.058(8) 0.041(7) -0.003(6) 0.005(5) -0.003(6) C37 0.055(8) 0.080(10) 0.056(8) -0.021(8) -0.005(6) 0.006(8) C38 0.060(10) 0.070(10) 0.100(10) -0.022(9) -0.018(9) -0.015(10) C39 0.13(2) 0.046(9) 0.110(10) -0.030(10) -0.010(10) -0.026(9) C40 0.068(9) 0.046(8) 0.100(10) -0.006(7) 0.017(8) -0.024(8) 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 Pd1 S1 . . 2.323(3) yes Pd1 S2 . . 2.300(3) yes Pd1 P1 . . 2.299(3) yes Pd1 P2 . . 2.332(3) yes S1 C1 . . 1.730(10) yes S2 C2 . . 1.730(10) yes P1 C5 . . 1.820(9) yes P1 C11 . . 1.820(10) yes P1 C17 . . 1.830(10) yes P2 C23 . . 1.830(10) yes P2 C29 . . 1.830(10) yes P2 C35 . . 1.830(10) yes N1 C3 . . 1.130(10) yes N2 C4 . . 1.11(2) yes C1 C2 . . 1.350(10) yes C1 C3 . . 1.440(10) yes C2 C4 . . 1.45(2) yes C5 C6 . . 1.390(10) no C5 C10 . . 1.410(10) no C6 C7 . . 1.400(10) no C6 H6 . . 0.9867 no C7 C8 . . 1.37(2) no C7 H7 . . 0.9948 no C8 C9 . . 1.37(2) no C8 H8 . . 0.9853 no C9 C10 . . 1.370(10) no C9 H9 . . 0.9645 no C10 H10 . . 0.9832 no C11 C12 . . 1.380(10) no C11 C16 . . 1.370(10) no C12 C13 . . 1.370(10) no C12 H12 . . 0.9622 no C13 C14 . . 1.36(2) no C13 H13 . . 0.9909 no C14 C15 . . 1.35(2) no C14 H14 . . 0.9668 no C15 C16 . . 1.39(2) no C15 H15 . . 0.9702 no C16 H16 . . 0.9693 no C17 C18 . . 1.370(10) no C17 C22 . . 1.400(10) no C18 C19 . . 1.35(2) no C18 H18 . . 0.9539 no C19 C20 . . 1.36(2) no C19 H19 . . 0.9671 no C20 C21 . . 1.39(2) no C20 H20 . . 0.9727 no C21 C22 . . 1.370(10) no C21 H21 . . 0.9826 no C22 H22 . . 0.9647 no C23 C24 . . 1.38(2) no C23 C28 . . 1.36(2) no C24 C25 . . 1.37(2) no C24 H24 . . 0.9798 no C25 C26 . . 1.37(2) no C25 H25 . . 0.9688 no C26 C27 . . 1.35(2) no C26 H26 . . 0.9811 no C27 C28 . . 1.37(2) no C27 H27 . . 0.9917 no C28 H28 . . 0.9805 no C29 C30 . . 1.390(10) no C29 C34 . . 1.400(10) no C30 C31 . . 1.38(2) no C30 H30 . . 0.9780 no C31 C32 . . 1.34(2) no C31 H31 . . 0.9833 no C32 C33 . . 1.35(2) no C32 H32 . . 0.9852 no C33 C34 . . 1.38(2) no C33 H33 . . 0.9794 no C34 H34 . . 0.9688 no C35 C36 . . 1.370(10) no C35 C40 . . 1.37(2) no C36 C37 . . 1.36(2) no C36 H36 . . 0.9937 no C37 C38 . . 1.30(2) no C37 H37 . . 0.9716 no C38 C39 . . 1.30(2) no C38 H38 . . 0.9629 no C39 C40 . . 1.42(2) no C39 H39 . . 1.0028 no C40 H40 . . 1.0145 no