#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012431.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_2012431 _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 'C32 H32 N4 O5 Pd, 0.5C H2 Cl2' _chemical_formula_sum 'C32.50 H33 Cl N4 O5 Pd' _chemical_formula_iupac '[Pd (C14 H11 N2 O3) (C18 H21 N2 O2)], 0.5CH2 Cl2' _chemical_formula_weight 701.48 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 31.582(10) _cell_length_b 7.5847(10) _cell_length_c 26.557(6) _cell_angle_alpha 90.00 _cell_angle_beta 104.96(3) _cell_angle_gamma 90.00 _cell_volume 6146(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.516 _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 .192569(16) .58907(6) .151034(17) .03280(13) Uani d . 1 . . Pd N1 .22485(17) .6935(7) .22168(19) .0367(12) Uani d . 1 . . N N2 .02152(19) .6326(10) .1624(3) .0604(19) Uani d . 1 . . N N3 .32671(18) .0010(7) .0894(2) .0490(15) Uani d . 1 . . N N4 .15873(16) .5164(7) .07874(18) .0356(12) Uani d . 1 . . N O1 .40472(16) .7259(7) .3076(2) .0608(14) Uani d . 1 . . O O2 -.00407(18) .6699(12) .1875(2) .112(3) Uani d . 1 . . O O3 .01069(17) .5570(9) .1214(2) .0786(18) Uani d . 1 . . O O4 .24843(13) .4736(5) .13842(16) .0385(10) Uani d . 1 . . O O5 .01872(17) .8930(8) -.0465(2) .0714(15) Uani d . 1 . . O C1 .4236(3) .6686(12) .3592(3) .074(3) Uani d . 1 . . C H1A .4549 .6815 .3671 .074 Uiso calc R 1 . . H H1B .4164 .5469 .3625 .074 Uiso calc R 1 . . H H1C .4124 .7383 .3830 .074 Uiso calc R 1 . . H C2 .3606(2) .7153(9) .2899(3) .0432(16) Uani d . 1 . . C C3 .3325(2) .6591(9) .3186(3) .0448(17) Uani d . 1 . . C H3 .3433 .6263 .3533 .045 Uiso calc R 1 . . H C4 .2880(2) .6521(9) .2952(3) .0424(16) Uani d . 1 . . C H4 .2690 .6149 .3146 .042 Uiso calc R 1 . . H C5 .2713(2) .6983(8) .2443(2) .0356(14) Uani d . 1 . . C C6 .2993(2) .7528(9) .2151(3) .0452(16) Uani d . 1 . . C H6 .2882 .7815 .1801 .045 Uiso calc R 1 . . H C7 .3437(2) .7645(9) .2380(3) .0484(17) Uani d . 1 . . C H7 .3624 .8053 .2187 .048 Uiso calc R 1 . . H C8 .2001(2) .7662(8) .2476(2) .0382(15) Uani d . 1 . . C H8 .2114 .8248 .2789 .038 Uiso calc R 1 . . H C9 .1536(2) .7503(7) .2244(2) .0332(14) Uani d . 1 . . C C10 .1230(2) .8063(9) .2512(2) .0430(16) Uani d . 1 . . C H10 .1322 .8663 .2827 .043 Uiso calc R 1 . . H C11 .0791(2) .7715(10) .2303(3) .0487(18) Uani d . 1 . . C H11 .0581 .8075 .2470 .049 Uiso calc R 1 . . H C12 .0678(2) .6819(9) .1841(3) .0420(16) Uani d . 1 . . C C13 .0973(2) .6329(8) .1556(2) .0404(16) Uani d . 1 . . C H13 .0874 .5780 .1234 .040 Uiso calc R 1 . . H C14 .1414(2) .6669(8) .1757(2) .0335(14) Uani d . 1 . . C C15 .3214(3) -.3229(10) .0817(3) .085(3) Uani d . 1 . . C H15A .3243 -.4188 .0593 .085 Uiso calc R 1 . . H H15B .2920 -.3199 .0855 .085 Uiso calc R 1 . . H H15C .3415 -.3389 .1153 .085 Uiso calc R 1 . . H C16 .3313(2) -.1527(9) .0584(3) .0518(19) Uani d . 1 . . C H16A .3610 -.1569 .0547 .052 Uiso calc R 1 . . H H16B .3117 -.1401 .0239 .052 Uiso calc R 1 . . H C17 .3663(2) .0518(9) .1276(3) .0513(19) Uani d . 1 . . C H17A .3853 -.0502 .1362 .051 Uiso calc R 1 . . H H17B .3587 .0891 .1591 .051 Uiso calc R 1 . . H C18 .3911(2) .1990(12) .1094(3) .071(2) Uani d . 1 . . C H18A .4169 .2266 .1363 .071 Uiso calc R 1 . . H H18B .3727 .3016 .1016 .071 Uiso calc R 1 . . H H18C .3993 .1622 .0786 .071 Uiso calc R 1 . . H C19 .2887(2) .0929(9) .0832(2) .0386(13) Uani d . 1 . . C C20 .2864(2) .2413(8) .1132(2) .0362(15) Uani d . 1 . . C H20 .3116 .2782 .1376 .036 Uiso calc R 1 . . H C21 .2475(2) .3378(8) .1083(2) .0348(14) Uani d . 1 . . C C22 .2098(2) .2863(8) .0695(2) .0374(14) Uani d . 1 . . C C23 .2131(2) .1352(8) .0391(3) .0456(17) Uani d . 1 . . C H23 .1886 .1007 .0133 .046 Uiso calc R 1 . . H C24 .2501(2) .0394(9) .0459(3) .0490(18) Uani d . 1 . . C H24 .2504 -.0615 .0261 .049 Uiso calc R 1 . . H C25 .1713(2) .3859(9) .0544(2) .0386(15) Uani d . 1 . . C H25 .1521 .3544 .0228 .039 Uiso calc R 1 . . H C26 .1217(2) .6140(9) .0489(2) .0379(15) Uani d . 1 . . C C27 .0839(2) .5348(10) .0198(2) .0470(17) Uani d . 1 . . C H27 .0813 .4129 .0213 .047 Uiso calc R 1 . . H C28 .0504(2) .6286(10) -.0108(3) .0522(19) Uani d . 1 . . C H28 .0252 .5716 -.0294 .052 Uiso calc R 1 . . H C29 .0541(2) .8095(11) -.0141(3) .0541(19) Uani d . 1 . . C C30 .0907(2) .8925(10) .0160(3) .0498(17) Uani d . 1 . . C H30 .0927 1.0148 .0153 .050 Uiso calc R 1 . . H C31 .1246(2) .7958(9) .0474(2) .0432(16) Uani d . 1 . . C H31 .1492 .8530 .0674 .043 Uiso calc R 1 . . H C32 .0226(3) 1.0715(13) -.0566(4) .096(3) Uani d . 1 . . C H32A -.0041 1.1129 -.0796 .096 Uiso calc R 1 . . H H32B .0464 1.0884 -.0725 .096 Uiso calc R 1 . . H H32C .0284 1.1363 -.0245 .096 Uiso calc R 1 . . H Cl1 .0312(3) .1473(10) .3017(3) .273(3) Uani d . 1 . . Cl C33 .0000 .269(3) .2500 .260(19) Uani d S 1 . . C H33B .0196 .3445 .2369 .260 Uiso d 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 .0413(2) .0292(2) .0299(2) .0002(3) .01264(16) -.0033(3) N1 .045(3) .027(3) .040(3) .002(2) .015(2) -.001(2) N2 .044(4) .086(6) .054(4) .007(3) .018(3) .011(4) N3 .049(4) .034(3) .066(4) -.002(3) .019(3) -.023(3) N4 .042(3) .036(3) .030(3) .005(2) .013(2) -.001(2) O1 .045(3) .064(4) .068(4) -.001(3) .005(3) -.007(3) O2 .048(3) .214(9) .079(4) .000(5) .021(3) -.029(5) O3 .058(3) .103(5) .073(4) -.005(3) .014(3) -.016(4) O4 .042(2) .034(2) .041(2) -.001(2) .014(2) -.012(2) O5 .064(3) .068(4) .074(4) .010(3) .002(3) .022(3) C1 .060(5) .063(6) .087(6) -.008(5) -.003(5) -.011(5) C2 .045(4) .035(4) .048(4) .001(3) .010(3) -.009(3) C3 .060(5) .038(4) .037(4) .012(3) .013(3) -.005(3) C4 .054(4) .037(4) .044(4) -.001(3) .025(3) -.002(3) C5 .046(4) .027(3) .036(3) -.001(3) .014(3) -.006(3) C6 .058(4) .041(4) .037(3) .000(3) .015(3) .000(3) C7 .055(4) .042(4) .051(4) -.008(4) .019(3) .001(3) C8 .055(4) .028(3) .030(3) -.004(3) .009(3) -.005(3) C9 .050(4) .020(3) .033(3) .002(3) .016(3) .002(2) C10 .053(4) .044(4) .033(3) .011(3) .012(3) -.001(3) C11 .058(5) .050(4) .045(4) .023(4) .028(3) .011(3) C12 .044(4) .040(4) .042(4) .006(3) .012(3) .013(3) C13 .048(4) .035(4) .042(3) -.002(3) .019(3) .002(3) C14 .040(4) .025(3) .038(3) .004(3) .016(3) .004(3) C15 .163(10) .035(5) .068(6) -.010(6) .050(6) -.012(4) C16 .067(5) .045(4) .054(4) .001(4) .036(4) -.007(3) C17 .051(4) .045(5) .060(4) .021(3) .018(3) .006(3) C18 .048(5) .081(6) .081(6) -.004(5) .011(4) -.008(5) C19 .046(3) .027(3) .048(3) .002(3) .023(3) .000(3) C20 .041(4) .028(3) .044(4) -.006(3) .018(3) -.010(3) C21 .043(4) .032(3) .036(3) -.007(3) .021(3) -.002(3) C22 .043(4) .028(3) .044(4) -.002(3) .017(3) -.006(3) C23 .046(4) .038(4) .050(4) -.004(3) .007(3) -.020(3) C24 .058(4) .032(4) .058(4) -.003(3) .018(4) -.018(3) C25 .044(3) .044(4) .027(3) -.005(3) .008(3) -.001(3) C26 .044(4) .041(4) .032(3) .008(3) .018(3) -.001(3) C27 .046(4) .047(4) .045(4) .001(3) .007(3) -.002(3) C28 .044(4) .059(5) .050(4) -.004(4) .005(3) -.003(4) C29 .044(4) .061(5) .052(4) .002(4) .004(3) .001(4) C30 .062(4) .033(4) .055(4) .004(4) .017(3) .007(4) C31 .041(4) .042(4) .045(4) .000(3) .009(3) -.002(3) C32 .069(6) .089(8) .122(8) .001(6) .011(5) .040(7) Cl1 .363(9) .213(6) .314(8) .011(6) .214(7) .000(6) C33 .58(6) .074(15) .16(2) .000 .16(3) .000 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 C14 . 1.984(6) yes Pd1 N4 . 2.018(5) yes Pd1 N1 . 2.049(5) yes Pd1 O4 . 2.073(4) yes N1 C8 . 1.291(7) no N1 C5 . 1.434(8) no N2 O3 . 1.201(8) no N2 O2 . 1.205(8) no N2 C12 . 1.474(9) no N3 C19 . 1.362(8) yes N3 C17 . 1.443(8) no N3 C16 . 1.456(8) no N4 C25 . 1.298(7) no N4 C26 . 1.436(8) no O1 C2 . 1.352(8) no O1 C1 . 1.414(9) no O4 C21 . 1.300(7) no O5 C29 . 1.377(8) no O5 C32 . 1.392(10) no C1 H1A . .9600 no C1 H1B . .9600 no C1 H1C . .9600 no C2 C3 . 1.380(9) no C2 C7 . 1.395(9) no C3 C4 . 1.383(9) no C3 H3 . .9300 no C4 C5 . 1.362(8) no C4 H4 . .9300 no C5 C6 . 1.382(8) no C6 C7 . 1.380(9) no C6 H6 . .9300 no C7 H7 . .9300 no C8 C9 . 1.441(8) no C8 H8 . .9300 no C9 C14 . 1.401(8) no C9 C10 . 1.406(8) no C10 C11 . 1.378(9) no C10 H10 . .9300 no C11 C12 . 1.368(9) no C11 H11 . .9300 no C12 C13 . 1.395(9) no C13 C14 . 1.382(8) no C13 H13 . .9300 no C15 C16 . 1.499(10) no C15 H15A . .9600 no C15 H15B . .9600 no C15 H15C . .9600 no C16 H16A . .9700 no C16 H16B . .9700 no C17 C18 . 1.513(10) no C17 H17A . .9700 no C17 H17B . .9700 no C18 H18A . .9600 no C18 H18B . .9600 no C18 H18C . .9600 no C19 C20 . 1.392(8) yes C19 C24 . 1.416(9) yes C20 C21 . 1.407(8) yes C20 H20 . .9300 no C21 C22 . 1.414(8) yes C22 C25 . 1.399(8) no C22 C23 . 1.421(8) yes C23 C24 . 1.349(9) yes C23 H23 . .9300 no C24 H24 . .9300 no C25 H25 . .9300 no C26 C27 . 1.381(9) no C26 C31 . 1.383(9) no C27 C28 . 1.357(9) no C27 H27 . .9300 no C28 C29 . 1.381(11) no C28 H28 . .9300 no C29 C30 . 1.375(10) no C30 C31 . 1.385(9) no C30 H30 . .9300 no C31 H31 . .9300 no C32 H32A . .9600 no C32 H32B . .9600 no C32 H32C . .9600 no Cl1 C33 . 1.736(13) no C33 Cl1 2 1.736(12) no C33 H33B . .9701 no