#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200242.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_2200242 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m127 _journal_page_last m129 _publ_section_title ; Cation--\p interactions in [Na(dibenzo-18-crown-6)]~2~[Pd(SCN)~4~] ; loop_ _publ_author_name 'Yong, Wei' 'Dou, Jian-Min' 'Zhu, De-Zhong' 'Liu, Ying' 'Li, Xue' 'Zheng, Pei-Ju' 'bis[(dibenzo-18-crown-6)sodium] palladium(II)tetrathiocyanate' _chemical_name_common '[Na(DB18C6)]~2~[Pd(SCN)~4~]' _chemical_formula_moiety '2C20 H24 Na1 O3 1+, C4 N4 Pd1 S4 2-' _chemical_formula_sum 'C44 H48 N4 Na2 O12 Pd S4' _chemical_formula_iupac '[Na (C20 H24 O6)]2 [Pd (S C N)4]' _chemical_formula_weight 1105.48 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.5695(10) _cell_length_b 8.568(3) _cell_length_c 12.976(2) _cell_angle_alpha 81.58(2) _cell_angle_beta 104.804(10) _cell_angle_gamma 96.85(2) _cell_volume 1225.7(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.487 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Pd1 .5000 .5000 .5000 .04075(11) Uani d S 1 . . Pd S1 .44659(8) .43541(12) .32522(7) .0645(2) Uani d . 1 . . S S2 .68440(7) .39662(11) .52685(6) .0588(2) Uani d . 1 . . S Na1 .76645(10) .12092(14) .27043(10) .0570(3) Uani d . 1 . . Na N1 .6354(3) .3245(4) .2641(2) .0748(8) Uani d . 1 . . N N2 .7893(3) .3538(5) .7474(3) .0971(12) Uani d . 1 . . N O1 .78730(18) .0540(2) .47380(16) .0538(5) Uani d . 1 . . O O2 .93244(18) .2640(2) .40380(16) .0555(5) Uani d . 1 . . O O3 .91422(19) .3214(2) .18705(16) .0590(5) Uani d . 1 . . O O4 .7735(2) .1203(3) .05228(17) .0663(6) Uani d . 1 . . O O5 .6207(2) -.0745(3) .11971(18) .0660(6) Uani d . 1 . . O O6 .60868(18) -.0860(3) .32723(18) .0633(6) Uani d . 1 . . O C1 .5615(3) .3706(4) .2935(2) .0559(8) Uani d . 1 . . C C2 .7444(3) .3723(4) .6585(3) .0618(9) Uani d . 1 . . C C3 .8901(3) .0918(4) .5487(2) .0516(7) Uani d . 1 . . C C4 .9705(3) .2065(4) .5094(2) .0512(7) Uani d . 1 . . C C5 1.0079(3) .3870(4) .3608(3) .0597(8) Uani d . 1 . . C C6 .9386(3) .4480(4) .2522(3) .0637(9) Uani d . 1 . . C C7 .8642(4) .3736(5) .0779(3) .0795(12) Uani d . 1 . . C C8 .8562(4) .2399(6) .0159(3) .0816(12) Uani d . 1 . . C C9 .7500(3) -.0184(5) .0064(2) .0648(9) Uani d . 1 . . C C10 .6663(3) -.1251(4) .0440(2) .0613(8) Uani d . 1 . . C C11 .5300(3) -.1745(5) .1586(3) .0732(10) Uani d . 1 . . C C12 .5021(3) -.0968(5) .2421(3) .0720(10) Uani d . 1 . . C C13 .5856(3) -.0474(5) .4219(3) .0644(9) Uani d . 1 . . C C14 .6979(3) -.0548(4) .5094(3) .0616(8) Uani d . 1 . . C C112 .9188(4) .0279(5) .6542(3) .0659(9) Uani d . 1 . . C C113 1.0262(4) .0779(6) .7219(3) .0797(12) Uani d . 1 . . C C114 1.1050(4) .1858(5) .6840(3) .0758(11) Uani d . 1 . . C C115 1.0785(3) .2522(5) .5776(3) .0640(9) Uani d . 1 . . C C121 .8011(5) -.0554(7) -.0702(3) .0870(13) Uani d . 1 . . C C122 .7706(5) -.2001(8) -.1086(4) .1013(16) Uani d . 1 . . C C123 .6900(6) -.3057(7) -.0710(3) .0957(16) Uani d . 1 . . C C124 .6355(4) -.2698(5) .0046(3) .0807(12) Uani d . 1 . . C H1 1.026(3) .485(4) .405(2) .063(9) Uiso d . 1 . . H H2 1.083(3) .337(4) .353(3) .071(10) Uiso d . 1 . . H H3 .863(4) .486(4) .254(3) .088(12) Uiso d . 1 . . H H4 .983(3) .534(4) .219(3) .061(9) Uiso d . 1 . . H H5 .782(4) .413(5) .069(3) .097(14) Uiso d . 1 . . H H6 .911(3) .459(4) .053(3) .065(10) Uiso d . 1 . . H H7 .823(3) .268(5) -.058(3) .089(12) Uiso d . 1 . . H H8 .938(4) .181(4) .031(3) .086(12) Uiso d . 1 . . H H9 .461(3) -.193(4) .102(3) .071(10) Uiso d . 1 . . H H10 .470(3) .019(4) .214(3) .064(10) Uiso d . 1 . . H H11 .561(3) -.282(4) .191(3) .068(10) Uiso d . 1 . . H H12 .445(3) -.166(4) .276(3) .074(10) Uiso d . 1 . . H H13 .559(3) .066(4) .400(3) .065(9) Uiso d . 1 . . H H14 .523(3) -.126(4) .441(2) .059(9) Uiso d . 1 . . H H15 .681(3) -.017(4) .573(3) .076(11) Uiso d . 1 . . H H16 .725(3) -.162(4) .523(3) .070(10) Uiso d . 1 . . H H112 .870(3) -.053(4) .674(2) .050(9) Uiso d . 1 . . H H113 1.047(3) .035(4) .795(3) .084(12) Uiso d . 1 . . H H114 1.179(4) .214(5) .727(3) .087(12) Uiso d . 1 . . H H115 1.128(3) .326(4) .547(2) .052(9) Uiso d . 1 . . H H121 .857(4) .012(5) -.092(3) .093(15) Uiso d . 1 . . H H122 .810(4) -.237(6) -.162(4) .132(18) Uiso d . 1 . . H H123 .667(4) -.403(6) -.087(4) .120(19) Uiso d . 1 . . H H124 .578(3) -.334(5) .035(3) .081(13) Uiso d . 1 . . H 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 .03754(17) .04263(19) .04051(18) -.00244(12) .00870(13) -.00607(13) S1 .0550(5) .0935(7) .0476(5) .0151(4) .0045(4) -.0237(4) S2 .0434(4) .0789(6) .0549(5) .0117(4) .0079(3) -.0125(4) Na1 .0530(7) .0594(7) .0609(7) .0007(6) .0214(6) -.0049(6) N1 .073(2) .095(2) .0640(19) .0219(17) .0190(16) -.0170(16) N2 .0637(19) .156(4) .058(2) .016(2) .0078(16) .023(2) O1 .0520(12) .0596(12) .0502(12) -.0016(10) .0177(10) -.0037(10) O2 .0507(11) .0590(13) .0549(13) -.0069(10) .0130(10) -.0095(10) O3 .0681(14) .0531(12) .0517(12) -.0008(10) .0140(10) .0012(10) O4 .0652(14) .0805(16) .0532(13) -.0068(12) .0191(11) -.0099(12) O5 .0658(14) .0654(14) .0666(14) -.0078(11) .0198(12) -.0109(11) O6 .0478(12) .0802(15) .0658(14) -.0072(11) .0242(11) -.0133(12) C1 .063(2) .0587(19) .0423(16) .0036(15) .0064(15) -.0067(14) C2 .0376(16) .076(2) .067(2) .0036(15) .0131(15) .0077(17) C3 .0582(18) .0510(17) .0503(17) .0180(14) .0127(14) -.0109(14) C4 .0507(16) .0554(18) .0525(17) .0143(14) .0111(14) -.0171(14) C5 .0540(19) .0524(18) .073(2) -.0080(15) .0187(16) -.0138(16) C6 .066(2) .0453(18) .077(2) -.0071(16) .0199(19) -.0033(17) C7 .097(3) .071(3) .058(2) -.013(2) .018(2) .0178(19) C8 .091(3) .104(3) .044(2) -.012(2) .023(2) .008(2) C9 .065(2) .086(3) .0388(17) .0132(18) .0014(15) -.0082(16) C10 .065(2) .069(2) .0451(17) .0145(17) -.0036(15) -.0134(15) C11 .058(2) .074(3) .079(3) -.0173(19) .0087(19) -.013(2) C12 .0433(18) .089(3) .080(3) -.0150(18) .0181(17) -.009(2) C13 .0566(19) .071(2) .072(2) -.0082(18) .0353(18) -.0046(18) C14 .065(2) .063(2) .064(2) .0025(17) .0347(18) .0028(17) C112 .080(3) .064(2) .057(2) .023(2) .0179(19) -.0030(17) C113 .094(3) .092(3) .051(2) .045(3) -.001(2) -.009(2) C114 .069(2) .086(3) .071(3) .030(2) -.007(2) -.031(2) C115 .056(2) .067(2) .070(2) .0102(17) .0066(18) -.0246(18) C121 .091(3) .121(4) .051(2) .012(3) .015(2) -.021(2) C122 .123(4) .136(5) .052(2) .040(4) .013(3) -.025(3) C123 .140(5) .090(3) .050(2) .035(3) -.009(3) -.019(2) C124 .103(3) .077(3) .053(2) .012(2) -.001(2) -.013(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd1 S1 2_666 2.3241(9) no Pd1 S1 . 2.3241(9) yes Pd1 S2 . 2.3319(8) yes Pd1 S2 2_666 2.3319(8) no S1 C1 . 1.663(4) yes S2 C2 . 1.664(4) yes Na1 N1 . 2.423(3) yes Na1 O1 . 2.572(2) yes Na1 O2 . 2.559(2) yes Na1 O3 . 2.597(2) yes Na1 O4 . 2.853(2) yes Na1 O5 . 2.841(3) yes Na1 O6 . 2.559(2) yes Na1 C113 2_756 3.077(4) yes Na1 C114 2_756 3.082(4) yes N1 C1 . 1.151(4) yes N2 C2 . 1.133(4) yes O1 C3 . 1.368(4) no O1 C14 . 1.428(4) no O2 C4 . 1.364(4) no O2 C5 . 1.428(4) no O3 C7 . 1.413(4) no O3 C6 . 1.430(4) no O4 C9 . 1.374(4) no O4 C8 . 1.430(4) no O5 C10 . 1.370(4) no O5 C11 . 1.420(4) no O6 C13 . 1.413(4) no O6 C12 . 1.434(4) no C3 C112 . 1.370(5) no C3 C4 . 1.403(4) no C4 C115 . 1.384(4) no C5 C6 . 1.486(5) no C5 H1 . 1.06(3) no C5 H2 . 1.05(4) no C6 H3 . .98(4) no C6 H4 . .96(3) no C7 C8 . 1.474(6) no C7 H5 . 1.02(4) no C7 H6 . .93(4) no C8 H7 . .95(4) no C8 H8 . 1.08(4) no C9 C121 . 1.368(5) no C9 C10 . 1.383(5) no C10 C124 . 1.383(5) no C11 C12 . 1.471(6) no C11 H9 . .95(3) no C11 H11 . 1.02(3) no C12 H10 . 1.08(3) no C12 H12 . .98(4) no C13 C14 . 1.492(5) no C13 H13 . 1.03(3) no C13 H14 . .98(3) no C14 H15 . 1.00(4) no C14 H16 . .99(4) no C112 C113 . 1.388(6) no C112 H112 . .89(3) no C113 C114 . 1.350(6) no C113 Na1 2_756 3.077(4) no C113 H113 . .94(4) no C114 C115 . 1.385(6) no C114 Na1 2_756 3.082(4) no C114 H114 . .92(4) no C115 H115 . .91(3) no C121 C122 . 1.378(7) no C121 H121 . .89(4) no C122 C123 . 1.352(8) no C122 H122 . 1.02(5) no C123 C124 . 1.381(7) no C123 H123 . .88(5) no C124 H124 . .94(4) no