#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012430.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_2012430 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m26 _journal_page_last m28 _publ_section_title ; Two orthopalladated chromophores ; loop_ _publ_author_name 'Centore, Roberto' 'Roviello, Antonio' 'Tuzi, Angela' 'Panunzi, Barbara' _chemical_formula_moiety 'C30 H28 N4 O5 Pd' _chemical_formula_sum 'C30 H28 N4 O5 Pd' _chemical_formula_weight 630.96 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 24.41(2) _cell_length_b 14.479(6) _cell_length_c 7.630(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2697(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.554 _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 .616634(15) .11843(3) .96592(8) .03391(10) Uani d . 1 . . Pd N1 .5971(2) -.2610(4) .9101(7) .0427(15) Uani d . 1 . . N N2 .5503(2) .1601(4) .8246(7) .0372(13) Uani d . 1 . . N N3 .6830(2) .0804(3) 1.1150(7) .0352(13) Uani d . 1 . . N N4 .7755(3) .4763(4) .8129(10) .0589(18) Uani d . 1 . . N O1 .4959(2) .5209(4) .6418(8) .0567(15) Uani d . 1 . . O O2 .6597(2) -.2247(4) 1.5478(7) .0699(17) Uani d . 1 . . O O3 .64339(17) .2523(3) .9993(8) .0435(15) Uani d . 1 . . O O4 .7377(3) .5254(4) .7743(12) .098(3) Uani d . 1 . . O O5 .8229(3) .4973(4) .8010(11) .092(2) Uani d . 1 . . O C1 .6467(3) -.2767(5) 1.0032(13) .063(3) Uani d . 1 . . C H1A .6538 -.3419 1.0089 .063 Uiso calc R 1 . . H H1B .6435 -.2524 1.1198 .063 Uiso calc R 1 . . H H1C .6764 -.2465 .9437 .063 Uiso calc R 1 . . H C2 .5711(3) -.3411(5) .8309(11) .059(2) Uani d . 1 . . C H2A .5906 -.3959 .8642 .059 Uiso calc R 1 . . H H2B .5717 -.3349 .7057 .059 Uiso calc R 1 . . H H2C .5339 -.3453 .8706 .059 Uiso calc R 1 . . H C3 .5768(3) -.1744(4) .8809(9) .0359(15) Uani d . 1 . . C C4 .5275(3) -.1625(5) .7908(10) .0465(18) Uani d . 1 . . C H4 .5079 -.2140 .7539 .046 Uiso calc R 1 . . H C5 .5080(3) -.0773(5) .7566(10) .0421(17) Uani d . 1 . . C H5 .4753 -.0711 .6952 .042 Uiso calc R 1 . . H C6 .5357(2) .0017(5) .8114(9) .0369(15) Uani d . 1 . . C C7 .5855(2) -.0066(4) .9073(8) .0349(15) Uani d . 1 . . C C8 .6045(2) -.0956(4) .9397(11) .0353(18) Uani d . 1 . . C H8 .6368 -.1030 1.0028 .035 Uiso calc R 1 . . H C9 .5194(3) .0930(5) .7731(10) .0459(19) Uani d . 1 . . C H9 .4872 .1045 .7120 .046 Uiso calc R 1 . . H C10 .5350(3) .2520(5) .7830(9) .0402(16) Uani d . 1 . . C C11 .4829(3) .2853(5) .8182(9) .0399(16) Uani d . 1 . . C H11 .4576 .2468 .8727 .040 Uiso calc R 1 . . H C12 .4674(3) .3744(5) .7747(9) .0423(16) Uani d . 1 . . C H12 .4322 .3953 .7983 .042 Uiso calc R 1 . . H C13 .5060(3) .4326(5) .6940(10) .0430(17) Uani d . 1 . . C C14 .5587(3) .4010(5) .6648(9) .0454(18) Uani d . 1 . . C H14 .5846 .4398 .6140 .045 Uiso calc R 1 . . H C15 .5728(3) .3127(5) .7107(10) .0478(18) Uani d . 1 . . C H15 .6087 .2928 .6929 .048 Uiso calc R 1 . . H C16 .4435(3) .5578(5) .6581(12) .060(2) Uani d . 1 . . C H16A .4433 .6199 .6143 .060 Uiso calc R 1 . . H H16B .4329 .5578 .7793 .060 Uiso calc R 1 . . H H16C .4181 .5210 .5920 .060 Uiso calc R 1 . . H C17 .6924(3) -.3035(5) 1.5296(12) .071(3) Uani d . 1 . . C H17A .6803 -.3500 1.6106 .071 Uiso calc R 1 . . H H17B .7298 -.2879 1.5536 .071 Uiso calc R 1 . . H H17C .6893 -.3266 1.4121 .071 Uiso calc R 1 . . H C18 .6700(3) -.1506(5) 1.4428(11) .0394(17) Uani d . 1 . . C C19 .6321(2) -.0802(4) 1.4508(16) .0448(16) Uani d . 1 . . C H19 .6030 -.0837 1.5293 .045 Uiso calc R 1 . . H C20 .6373(3) -.0054(5) 1.3437(9) .0393(15) Uani d . 1 . . C H20 .6108 .0407 1.3465 .039 Uiso calc R 1 . . H C21 .6812(2) .0028(4) 1.2311(8) .0334(14) Uani d . 1 . . C C22 .7210(3) -.0645(4) 1.2281(9) .0389(16) Uani d . 1 . . C H22 .7514 -.0584 1.1555 .039 Uiso calc R 1 . . H C23 .7150(3) -.1425(5) 1.3362(9) .0426(17) Uani d . 1 . . C H23 .7415 -.1885 1.3356 .043 Uiso calc R 1 . . H C24 .7292(3) .1255(4) 1.1039(8) .0350(14) Uani d . 1 . . C H24 .7593 .0993 1.1599 .035 Uiso calc R 1 . . H C25 .7386(2) .2120(4) 1.0135(8) .0350(16) Uani d . 1 . . C C26 .6947(2) .2730(4) .9774(15) .0367(13) Uani d . 1 . . C C27 .7097(3) .3618(4) .9140(8) .0422(18) Uani d . 1 . . C H27 .6827 .4055 .8925 .042 Uiso calc R 1 . . H C28 .7624(3) .3833(5) .8848(9) .0456(16) Uani d . 1 . . C C29 .8052(3) .3229(5) .9187(8) .048(2) Uani d . 1 . . C H29 .8414 .3393 .8962 .048 Uiso calc R 1 . . H C30 .7925(2) .2395(4) .9852(14) .0441(18) Uani d . 1 . . C H30 .8207 .1989 1.0133 .044 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 Pd1 .02889(16) .03758(19) .03525(19) -.0010(2) -.0037(4) .0009(5) N1 .054(3) .040(3) .035(4) -.011(3) -.009(3) .003(2) N2 .034(3) .043(3) .035(3) .004(3) -.007(2) .005(3) N3 .034(3) .030(3) .042(3) .000(2) .000(3) -.002(2) N4 .072(5) .038(4) .067(5) -.012(3) .003(4) -.001(4) O1 .056(3) .042(3) .072(4) .002(3) -.010(3) .006(3) O2 .095(4) .052(3) .063(4) .011(3) .019(3) .020(3) O3 .038(2) .037(2) .055(5) -.0030(18) -.005(3) -.008(3) O4 .089(6) .050(3) .155(8) -.003(4) -.026(5) .036(5) O5 .083(4) .054(3) .139(7) -.020(3) .032(5) .010(4) C1 .059(5) .050(4) .079(9) -.005(4) -.006(5) -.003(5) C2 .085(6) .043(4) .049(5) -.017(4) -.002(4) .006(4) C3 .036(3) .039(4) .032(3) -.006(3) .008(3) .004(3) C4 .049(4) .050(4) .040(4) -.008(4) -.010(4) -.010(4) C5 .033(3) .059(5) .034(4) -.004(3) -.004(3) -.007(4) C6 .033(3) .051(4) .026(3) .002(3) .000(3) -.004(3) C7 .029(3) .041(4) .034(4) -.001(3) .000(2) -.001(3) C8 .035(3) .047(3) .023(5) -.009(2) -.005(3) .006(3) C9 .033(4) .067(5) .038(4) .002(3) -.010(3) .001(4) C10 .036(4) .047(4) .038(4) -.004(3) -.008(3) .004(3) C11 .034(3) .048(4) .038(4) -.004(3) .002(3) .007(3) C12 .032(3) .050(4) .045(4) .002(3) .001(3) -.001(4) C13 .048(4) .044(4) .038(4) .001(4) -.007(3) .004(4) C14 .040(4) .056(5) .040(4) -.012(3) .006(3) .014(4) C15 .032(3) .066(5) .046(4) .004(3) .001(3) .009(4) C16 .078(6) .047(5) .056(5) .013(4) -.007(5) -.006(4) C17 .101(7) .054(5) .058(6) -.003(5) -.003(5) .013(4) C18 .049(3) .048(3) .020(5) .001(3) -.001(3) .007(3) C19 .046(3) .058(3) .030(4) -.002(3) .007(4) .000(5) C20 .038(3) .040(4) .039(4) .004(3) .002(3) .001(4) C21 .030(3) .037(3) .034(4) -.005(3) -.007(3) -.006(3) C22 .039(4) .049(4) .029(4) -.004(3) .003(3) -.001(3) C23 .041(4) .045(4) .041(4) .006(3) -.006(3) -.003(3) C24 .040(3) .031(3) .034(3) .007(3) -.005(3) -.008(3) C25 .035(3) .040(3) .030(4) -.003(3) -.007(2) -.004(3) C26 .037(3) .037(3) .036(4) -.007(2) .002(5) -.004(5) C27 .055(4) .033(4) .039(4) .001(3) -.013(3) -.003(3) C28 .058(4) .038(3) .041(4) -.016(4) -.006(3) .002(4) C29 .037(3) .062(5) .045(5) -.010(3) .006(3) .007(4) C30 .035(3) .050(3) .048(5) .000(3) -.003(4) .009(5) 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 C7 . 2.014(6) yes Pd1 N2 . 2.037(5) yes Pd1 N3 . 2.055(5) yes Pd1 O3 . 2.062(4) yes N1 C3 . 1.366(8) yes N1 C1 . 1.423(8) no N1 C2 . 1.453(8) no N2 C9 . 1.291(8) no N2 C10 . 1.417(8) no N3 C24 . 1.306(8) no N3 C21 . 1.431(8) no N4 O5 . 1.200(8) no N4 O4 . 1.202(9) no N4 C28 . 1.489(9) no O1 C13 . 1.362(8) no O1 C16 . 1.393(9) no O2 C18 . 1.362(8) no O2 C17 . 1.399(9) no O3 C26 . 1.298(6) no C1 H1A . .9600 no C1 H1B . .9600 no C1 H1C . .9600 no C2 H2A . .9600 no C2 H2B . .9600 no C2 H2C . .9600 no C3 C4 . 1.396(9) yes C3 C8 . 1.400(8) yes C4 C5 . 1.348(9) yes C4 H4 . .9300 no C5 C6 . 1.393(9) yes C5 H5 . .9300 no C6 C9 . 1.411(9) no C6 C7 . 1.424(8) yes C7 C8 . 1.392(8) yes C8 H8 . .9300 no C9 H9 . .9300 no C10 C11 . 1.386(9) no C10 C15 . 1.389(9) no C11 C12 . 1.384(9) no C11 H11 . .9300 no C12 C13 . 1.407(10) no C12 H12 . .9300 no C13 C14 . 1.383(10) no C14 C15 . 1.371(9) no C14 H14 . .9300 no C15 H15 . .9300 no C16 H16A . .9600 no C16 H16B . .9600 no C16 H16C . .9600 no C17 H17A . .9600 no C17 H17B . .9600 no C17 H17C . .9600 no C18 C23 . 1.372(9) no C18 C19 . 1.377(8) no C19 C20 . 1.362(10) no C19 H19 . .9300 no C20 C21 . 1.379(8) no C20 H20 . .9300 no C21 C22 . 1.376(8) no C22 C23 . 1.407(9) no C22 H22 . .9300 no C23 H23 . .9300 no C24 C25 . 1.447(8) no C24 H24 . .9300 no C25 C30 . 1.392(8) no C25 C26 . 1.416(8) no C26 C27 . 1.421(9) no C27 C28 . 1.342(9) no C27 H27 . .9300 no C28 C29 . 1.388(9) no C29 C30 . 1.346(9) no C29 H29 . .9300 no C30 H30 . .9300 no _cod_database_code 2012430