#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012698.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_2012698 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m286 _journal_page_last m287 _publ_section_title ; trans-Bis[3-(2-fluorophenyl)-1-(4-nitrophenyl)triazenido-\kN^3^]bis(pyridine- \kN)palladium(II) ; loop_ _publ_author_name 'H\"orner, Manfredo' 'Visentin, Lorenzo do C.' 'Dahmer, Marisa' 'Bordinhao, Jairo' _chemical_formula_moiety 'C34 H26 F2 N10 O4 Pd' _chemical_formula_sum 'C34 H26 F2 N10 O4 Pd' _chemical_formula_iupac '[Pd (C5 H5 N)2 (C12 H8 F N4 O2)2]' _chemical_formula_weight 783.07 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.941(2) _cell_length_b 9.732(2) _cell_length_c 10.9449(10) _cell_angle_alpha 110.058(14) _cell_angle_beta 93.437(13) _cell_angle_gamma 109.012(19) _cell_volume 829.9(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.567 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 0.000 0.000 0.000 0.03118(18) Uani d S 1 . . Pd F -0.0045(4) -0.4695(3) -0.2670(3) 0.0730(9) Uani d . 1 . . F O1 0.7974(5) 0.7313(5) 0.2395(4) 0.0874(14) Uani d . 1 . . O O2 0.6004(6) 0.7853(5) 0.3236(4) 0.0850(14) Uani d . 1 . . O N11 0.2269(4) 0.0717(4) -0.0337(3) 0.0349(8) Uani d . 1 . . N N12 0.2805(4) -0.0246(4) -0.1213(3) 0.0366(8) Uani d . 1 . . N N13 0.1707(4) -0.1625(4) -0.1775(4) 0.0389(9) Uani d . 1 . . N N31 -0.0860(4) 0.0475(4) -0.1515(4) 0.0376(9) Uani d . 1 . . N N1 0.6557(6) 0.6932(5) 0.2526(5) 0.0602(13) Uani d . 1 . . N C11 0.3410(5) 0.2240(5) 0.0368(4) 0.0324(9) Uani d . 1 . . C C12 0.5022(5) 0.2731(5) 0.0232(4) 0.0417(11) Uani d . 1 . . C H12 0.5403 0.2024 -0.034 0.05 Uiso calc R 1 . . H C13 0.6041(5) 0.4257(6) 0.0946(5) 0.0468(12) Uani d . 1 . . C H13 0.7113 0.4585 0.0856 0.056 Uiso calc R 1 . . H C14 0.5481(5) 0.5299(5) 0.1792(4) 0.0424(12) Uani d . 1 . . C C15 0.3905(5) 0.4829(5) 0.1959(4) 0.0411(11) Uani d . 1 . . C H15 0.3541 0.5539 0.2547 0.049 Uiso calc R 1 . . H C16 0.2877(5) 0.3310(5) 0.1252(4) 0.0394(11) Uani d . 1 . . C H16 0.1813 0.299 0.1364 0.047 Uiso calc R 1 . . H C21 0.2191(5) -0.2668(5) -0.2775(4) 0.0392(10) Uani d . 1 . . C C22 0.1233(6) -0.4242(5) -0.3235(5) 0.0460(11) Uani d . 1 . . C C23 0.1531(7) -0.5372(6) -0.4220(5) 0.0558(13) Uani d . 1 . . C H23 0.0864 -0.6425 -0.4497 0.067 Uiso calc R 1 . . H C24 0.2826(7) -0.4936(7) -0.4795(5) 0.0639(15) Uani d . 1 . . C H24 0.304 -0.5693 -0.5474 0.077 Uiso calc R 1 . . H C25 0.3818(7) -0.3368(7) -0.4366(5) 0.0659(16) Uani d . 1 . . C H25 0.4707 -0.3074 -0.475 0.079 Uiso calc R 1 . . H C26 0.3495(6) -0.2239(6) -0.3369(5) 0.0552(13) Uani d . 1 . . C H26 0.4156 -0.1184 -0.3095 0.066 Uiso calc R 1 . . H C32 -0.0961(6) -0.0402(6) -0.2772(5) 0.0537(13) Uani d . 1 . . C H32 -0.0571 -0.1213 -0.2962 0.064 Uiso calc R 1 . . H C33 -0.1621(7) -0.0153(7) -0.3802(6) 0.0714(17) Uani d . 1 . . C H33 -0.1666 -0.0782 -0.4673 0.086 Uiso calc R 1 . . H C34 -0.2202(8) 0.1002(10) -0.3545(8) 0.092(2) Uani d . 1 . . C H34 -0.268 0.1169 -0.4232 0.11 Uiso calc R 1 . . H C35 -0.2076(9) 0.1931(10) -0.2253(8) 0.097(2) Uani d . 1 . . C H35 -0.2444 0.2759 -0.205 0.117 Uiso calc R 1 . . H C36 -0.1400(7) 0.1632(7) -0.1252(6) 0.0684(17) Uani d . 1 . . C H36 -0.1325 0.2261 -0.0374 0.082 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 0.0271(3) 0.0297(3) 0.0361(3) 0.0078(2) 0.0078(2) 0.0142(2) F 0.073(2) 0.0492(17) 0.083(2) 0.0122(15) 0.0313(18) 0.0169(16) O1 0.053(3) 0.075(3) 0.102(3) -0.023(2) -0.015(2) 0.045(3) O2 0.102(4) 0.048(2) 0.063(3) -0.005(2) -0.003(2) 0.006(2) N11 0.0295(19) 0.0360(19) 0.041(2) 0.0126(16) 0.0117(16) 0.0159(17) N12 0.036(2) 0.043(2) 0.035(2) 0.0169(18) 0.0096(17) 0.0177(17) N13 0.040(2) 0.039(2) 0.038(2) 0.0164(18) 0.0103(17) 0.0133(17) N31 0.0263(19) 0.045(2) 0.049(2) 0.0129(17) 0.0095(17) 0.0266(19) N1 0.062(3) 0.050(3) 0.049(3) -0.009(2) -0.019(2) 0.028(2) C11 0.032(2) 0.036(2) 0.032(2) 0.0091(19) 0.0055(18) 0.0193(19) C12 0.035(3) 0.050(3) 0.042(3) 0.014(2) 0.008(2) 0.022(2) C13 0.027(2) 0.064(3) 0.050(3) 0.005(2) 0.002(2) 0.034(3) C14 0.039(3) 0.038(2) 0.040(3) -0.005(2) -0.005(2) 0.023(2) C15 0.046(3) 0.036(2) 0.039(3) 0.012(2) 0.004(2) 0.016(2) C16 0.032(2) 0.037(2) 0.046(3) 0.005(2) 0.007(2) 0.019(2) C21 0.042(3) 0.048(3) 0.032(2) 0.021(2) 0.006(2) 0.016(2) C22 0.049(3) 0.049(3) 0.044(3) 0.022(2) 0.011(2) 0.020(2) C23 0.069(4) 0.052(3) 0.047(3) 0.033(3) 0.006(3) 0.012(2) C24 0.081(4) 0.070(4) 0.047(3) 0.049(3) 0.013(3) 0.010(3) C25 0.065(4) 0.088(4) 0.050(3) 0.037(3) 0.027(3) 0.022(3) C26 0.056(3) 0.058(3) 0.049(3) 0.020(3) 0.019(3) 0.017(3) C32 0.056(3) 0.048(3) 0.049(3) 0.014(2) -0.006(3) 0.016(2) C33 0.063(4) 0.079(4) 0.062(4) 0.009(3) -0.015(3) 0.036(3) C34 0.071(4) 0.154(7) 0.096(6) 0.046(5) 0.016(4) 0.098(6) C35 0.116(6) 0.143(7) 0.123(6) 0.098(6) 0.058(5) 0.103(6) C36 0.090(4) 0.095(4) 0.074(4) 0.070(4) 0.043(3) 0.059(4) 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 N11 . 2.021(3) yes Pd N11 2 2.021(3) no Pd N31 . 2.039(3) yes Pd N31 2 2.039(3) no Pd N13 . 2.903(4) yes F C22 . 1.353(5) yes O1 N1 . 1.231(6) yes O2 N1 . 1.229(6) yes N11 N12 . 1.325(5) yes N11 C11 . 1.403(5) yes N12 N13 . 1.283(5) yes N13 C21 . 1.413(5) yes N31 C36 . 1.317(6) yes N31 C32 . 1.326(6) yes N1 C14 . 1.460(6) yes C11 C16 . 1.391(6) no C11 C12 . 1.397(6) no C12 C13 . 1.373(6) no C12 H12 . 0.93 no C13 C14 . 1.371(7) no C13 H13 . 0.93 no C14 C15 . 1.377(6) no C15 C16 . 1.369(6) no C15 H15 . 0.93 no C16 H16 . 0.93 no C21 C22 . 1.378(6) no C21 C26 . 1.384(6) no C22 C23 . 1.362(7) no C23 C24 . 1.366(7) no C23 H23 . 0.93 no C24 C25 . 1.383(8) no C24 H24 . 0.93 no C25 C26 . 1.380(7) no C25 H25 . 0.93 no C26 H26 . 0.93 no C32 C33 . 1.370(7) no C32 H32 . 0.93 no C33 C34 . 1.339(9) no C33 H33 . 0.93 no C34 C35 . 1.366(10) no C34 H34 . 0.93 no C35 C36 . 1.380(8) no C35 H35 . 0.93 no C36 H36 . 0.93 no