#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011152.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_2011152 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 758 _journal_page_last 759 _publ_section_title ; cis-Dichloro(5,8-dioxa-2,11-dithia[12]-o-cyclophane)palladium(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Yoon, Il' 'Yoo, Byeong Soon' 'Lee, Shim Sung' 'Kim, Bong Gon' _chemical_formula_moiety 'C14 H20 Cl2 O2 Pd S2' _chemical_formula_sum 'C14 H20 Cl2 O2 Pd S2' _chemical_formula_iupac '[Pd Cl2 (C14 H20 O2 S2 )]' _chemical_formula_weight 461.72 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.1698(4) _cell_length_b 14.3745(7) _cell_length_c 14.9238(8) _cell_angle_alpha 90.00 _cell_angle_beta 99.6490(10) _cell_angle_gamma 90.00 _cell_volume 1727.81(15) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.775 _diffrn_ambient_temperature 298(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 Pd .28253(2) .046182(13) .213437(13) .03100(8) Uani d . 1 . . Pd Cl1 .16068(12) .19209(5) .19887(7) .0587(2) Uani d . 1 . . Cl Cl2 .46482(10) .09251(5) .11901(6) .05077(19) Uani d . 1 . . Cl S1 .08987(9) .02049(5) .30781(5) .03833(15) Uani d . 1 . . S S2 .44810(8) -.08476(5) .23034(5) .03694(15) Uani d . 1 . . S O1 -.0958(4) -.1077(2) .15148(18) .0697(7) Uani d . 1 . . O O2 .1726(3) -.2075(2) .11036(17) .0616(6) Uani d . 1 . . O C1 -.1026(6) -.1490(4) .0638(3) .0906(17) Uani d . 1 . . C H1A -.2139 -.1697 .0418 .109 Uiso calc R 1 . . H H1B -.0742 -.1033 .0222 .109 Uiso calc R 1 . . H C2 -.1274(4) -.0126(3) .1441(2) .0585(9) Uani d . 1 . . C H2A -.2369 -.0022 .1108 .070 Uiso calc R 1 . . H H2B -.0490 .0166 .1118 .070 Uiso calc R 1 . . H C3 -.1134(4) .0285(2) .2370(3) .0519(8) Uani d . 1 . . C H3A -.1924 -.0019 .2680 .062 Uiso calc R 1 . . H H3B -.1439 .0929 .2309 .062 Uiso calc R 1 . . H C4 .0859(4) -.0973(2) .3533(2) .0486(7) Uani d . 1 . . C H4A -.0082 -.1048 .3835 .058 Uiso calc R 1 . . H H4B .0775 -.1420 .3049 .058 Uiso calc R 1 . . H C5 .2441(4) -.1123(2) .4194(2) .0445(7) Uani d . 1 . . C C6 .2513(5) -.0859(2) .5101(2) .0564(8) Uani d . 1 . . C H6 .1545 -.0606 .5297 .068 Uiso calc R 1 . . H C7 .3970(6) -.0960(3) .5721(2) .0625(10) Uani d . 1 . . C H7 .4011 -.0773 .6342 .075 Uiso calc R 1 . . H C8 .5360(5) -.1330(2) .5443(2) .0585(9) Uani d . 1 . . C H8 .6372 -.1395 .5870 .070 Uiso calc R 1 . . H C9 .5301(5) -.1606(2) .4554(2) .0514(7) Uani d . 1 . . C H9 .6271 -.1870 .4369 .062 Uiso calc R 1 . . H C10 .3845(4) -.15077(19) .3919(2) .0436(6) Uani d . 1 . . C C11 .3828(5) -.1812(2) .2953(2) .0480(7) Uani d . 1 . . C H11A .2730 -.2007 .2687 .058 Uiso calc R 1 . . H H11B .4567 -.2330 .2941 .058 Uiso calc R 1 . . H C12 .4417(4) -.1409(2) .1206(2) .0492(7) Uani d . 1 . . C H12A .5098 -.1058 .0863 .059 Uiso calc R 1 . . H H12B .4903 -.2016 .1306 .059 Uiso calc R 1 . . H C13 .2727(5) -.1514(3) .0640(2) .0577(9) Uani d . 1 . . C H13A .2224 -.0913 .0523 .069 Uiso calc R 1 . . H H13B .2824 -.1794 .0067 .069 Uiso calc R 1 . . H C14 .0055(5) -.2241(4) .0667(3) .0852(15) Uani d . 1 . . C H14A .0078 -.2440 .0055 .102 Uiso calc R 1 . . H H14B -.0385 -.2746 .0975 .102 Uiso calc R 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 Pd .03254(12) .02570(11) .03515(12) .00081(7) .00682(8) -.00057(7) Cl1 .0672(5) .0338(4) .0796(6) .0157(3) .0252(4) .0099(4) Cl2 .0526(4) .0432(4) .0619(4) -.0014(3) .0251(4) .0077(3) S1 .0382(3) .0352(3) .0435(4) .0003(3) .0124(3) -.0017(3) S2 .0356(3) .0300(3) .0456(4) .0035(2) .0081(3) -.0011(3) O1 .0712(17) .0776(19) .0566(15) .0161(14) -.0002(12) -.0171(13) O2 .0482(13) .0820(18) .0544(13) -.0019(12) .0079(10) -.0151(13) C1 .063(3) .129(4) .073(3) .017(3) -.008(2) -.045(3) C2 .0357(15) .081(3) .0566(19) -.0017(16) -.0005(14) .0081(18) C3 .0326(14) .0477(17) .076(2) .0078(12) .0122(14) .0013(15) C4 .0477(17) .0444(17) .0532(17) -.0099(13) .0069(14) .0090(13) C5 .0564(17) .0335(14) .0415(14) -.0098(12) .0019(13) .0069(11) C6 .076(2) .0472(18) .0485(17) -.0068(16) .0173(16) .0037(14) C7 .093(3) .052(2) .0389(16) -.0145(19) .0003(17) .0008(14) C8 .071(2) .0466(18) .0499(18) -.0153(17) -.0141(16) .0095(14) C9 .0593(19) .0360(15) .0551(18) -.0014(13) -.0011(15) .0095(13) C10 .0596(18) .0270(12) .0418(14) -.0046(12) .0020(13) .0046(11) C11 .068(2) .0288(13) .0453(16) .0015(13) .0054(14) .0035(11) C12 .0572(18) .0406(16) .0565(17) .0000(13) .0290(15) -.0090(13) C13 .081(2) .0485(18) .0430(16) .0052(17) .0101(16) -.0090(14) C14 .060(2) .108(4) .081(3) .004(2) -.007(2) -.043(3) 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 Pd S2 . 2.3069(7) yes Pd S1 . 2.3109(7) yes Pd Cl2 . 2.3132(7) yes Pd Cl1 . 2.3161(8) yes S1 C3 . 1.816(3) ? S1 C4 . 1.827(3) ? S2 C12 . 1.819(3) ? S2 C11 . 1.822(3) ? O1 C2 . 1.391(5) ? O1 C1 . 1.430(5) ? O2 C13 . 1.410(5) ? O2 C14 . 1.430(5) ? C1 C14 . 1.391(7) ? C2 C3 . 1.494(5) ? C4 C5 . 1.504(4) ? C5 C10 . 1.396(5) ? C5 C6 . 1.397(4) ? C6 C7 . 1.388(5) ? C7 C8 . 1.379(6) ? C8 C9 . 1.377(5) ? C9 C10 . 1.399(4) ? C10 C11 . 1.504(4) ? C12 C13 . 1.500(5) ?