#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012820.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_2012820
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m404
_journal_page_last  m406
_publ_section_title
;
Bis(tetra-n-butylammonium) di-\m-chloro-bis[(tetramethyl
buta-1,3-diene-1,2,3,4-tetracarboxylato-\k^2^C^1^,C^4^)palladium(0)]
;
loop_
_publ_author_name
  "P\'erez, Jos\'e"
  "Garc\'ia, Luis"
  'Serrano, Jose Luis'
  "P\'erez, Eduardo"
  "S\'anchez, Gregorio"
  'Vives, Jorge'
_chemical_formula_moiety  '2C16 H36 N 1+ , C24 H24 Cl2 O16 Pd2 2-'
_chemical_formula_sum  'C56 H96 Cl2 N2 O16 Pd2'
_chemical_formula_iupac  '(C16 H36 N)2 [Pd2 (C12 H12 O8)2 Cl2]'
_chemical_formula_weight  1337.05
_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  9.5024(6)
_cell_length_b  12.6678(7)
_cell_length_c  14.6370(10)
_cell_angle_alpha  95.929(5)
_cell_angle_beta  106.777(5)
_cell_angle_gamma  104.100(5)
_cell_volume  1607.25(19)
_cell_formula_units_Z  1
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.381
_diffrn_ambient_temperature  173(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 0.341355(17) 0.409571(12) 0.407262(10) 0.02387(6) Uani d . 1 . . Pd
  Cl1 0.47927(6) 0.40997(4) 0.57353(3) 0.03337(12) Uani d . 1 . . Cl
  C4 0.2249(2) 0.39908(16) 0.26774(13) 0.0262(4) Uani d . 1 . . C
  C1 0.1965(2) 0.25730(16) 0.37886(13) 0.0263(4) Uani d . 1 . . C
  O4 -0.04187(16) 0.03752(12) 0.28919(11) 0.0382(3) Uani d . 1 . . O
  O2 0.28426(16) 0.11963(12) 0.46152(10) 0.0334(3) Uani d . 1 . . O
  O7 0.38614(17) 0.49555(12) 0.19327(10) 0.0370(3) Uani d . 1 . . O
  O6 -0.13533(17) 0.23134(15) 0.10813(12) 0.0516(4) Uani d . 1 . . O
  O3 0.03675(18) 0.06776(12) 0.16151(10) 0.0424(4) Uani d . 1 . . O
  O8 0.20414(19) 0.56965(13) 0.21534(11) 0.0466(4) Uani d . 1 . . O
  O5 0.04985(17) 0.34095(13) 0.06528(10) 0.0401(4) Uani d . 1 . . O
  N1 0.35422(17) 0.77880(13) 0.66800(11) 0.0268(3) Uani d . 1 . . N
  O1 0.13103(18) 0.20452(14) 0.51231(11) 0.0444(4) Uani d . 1 . . O
  C15 0.6339(2) 0.75879(19) 0.91192(15) 0.0359(5) Uani d . 1 . . C
  H15A 0.7029 0.73 0.8834 0.043 Uiso calc R 1 . . H
  H15B 0.6779 0.8402 0.9319 0.043 Uiso calc R 1 . . H
  C8 0.2641(2) 0.49638(17) 0.22220(13) 0.0313(5) Uani d . 1 . . C
  C13 0.4952(2) 0.76333(17) 0.74026(14) 0.0288(4) Uani d . 1 . . C
  H13A 0.5797 0.8329 0.7561 0.035 Uiso calc R 1 . . H
  H13B 0.5269 0.7046 0.7083 0.035 Uiso calc R 1 . . H
  C2 0.1042(2) 0.21948(17) 0.28586(13) 0.0274(4) Uani d . 1 . . C
  C25 0.3234(2) 0.88474(17) 0.70531(15) 0.0336(5) Uani d . 1 . . C
  H25A 0.2219 0.8865 0.6633 0.04 Uiso calc R 1 . . H
  H25B 0.3177 0.8823 0.7716 0.04 Uiso calc R 1 . . H
  C17 0.2130(2) 0.68430(16) 0.65572(15) 0.0308(4) Uani d . 1 . . C
  H17A 0.1228 0.6991 0.6108 0.037 Uiso calc R 1 . . H
  H17B 0.1965 0.6831 0.7194 0.037 Uiso calc R 1 . . H
  C5 0.2101(2) 0.18497(16) 0.45257(14) 0.0275(4) Uani d . 1 . . C
  C6 0.0226(2) 0.10055(17) 0.24800(14) 0.0303(4) Uani d . 1 . . C
  C14 0.4768(2) 0.73279(17) 0.83506(14) 0.0315(4) Uani d . 1 . . C
  H14A 0.4144 0.7753 0.8575 0.038 Uiso calc R 1 . . H
  H14B 0.4228 0.6529 0.8244 0.038 Uiso calc R 1 . . H
  C21 0.3865(2) 0.78435(18) 0.57259(14) 0.0314(4) Uani d . 1 . . C
  H21A 0.4018 0.713 0.5497 0.038 Uiso calc R 1 . . H
  H21B 0.4839 0.8429 0.585 0.038 Uiso calc R 1 . . H
  C3 0.1154(2) 0.30316(16) 0.22352(13) 0.0269(4) Uani d . 1 . . C
  C18 0.2208(3) 0.57063(18) 0.61710(18) 0.0426(5) Uani d . 1 . . C
  H18A 0.3221 0.5617 0.6517 0.051 Uiso calc R 1 . . H
  H18B 0.2091 0.5638 0.5471 0.051 Uiso calc R 1 . . H
  C16 0.6269(3) 0.7086(2) 1.00071(16) 0.0484(6) Uani d . 1 . . C
  H16A 0.7303 0.7278 1.0481 0.073 Uiso calc R 1 . . H
  H16B 0.5859 0.6278 0.9816 0.073 Uiso calc R 1 . . H
  H16C 0.56 0.7377 1.0299 0.073 Uiso calc R 1 . . H
  C22 0.2624(2) 0.80773(18) 0.49135(15) 0.0339(5) Uani d . 1 . . C
  H22A 0.1647 0.7486 0.476 0.041 Uiso calc R 1 . . H
  H22B 0.2457 0.8791 0.5125 0.041 Uiso calc R 1 . . H
  C28 0.5450(4) 1.0611(3) 0.8907(2) 0.0803(10) Uani d . 1 . . C
  H28A 0.5543 1.1213 0.9418 0.12 Uiso calc R 1 . . H
  H28B 0.6475 1.0574 0.8925 0.12 Uiso calc R 1 . . H
  H28C 0.4873 0.9907 0.9014 0.12 Uiso calc R 1 . . H
  C7 -0.0037(2) 0.28567(18) 0.12742(14) 0.0331(5) Uani d . 1 . . C
  C10 -0.0446(3) -0.0460(2) 0.11606(18) 0.0578(7) Uani d . 1 . . C
  H10A -0.0273 -0.0621 0.0539 0.087 Uiso calc R 1 . . H
  H10B -0.1546 -0.0581 0.1047 0.087 Uiso calc R 1 . . H
  H10C -0.0072 -0.095 0.1586 0.087 Uiso calc R 1 . . H
  C24 0.1999(3) 0.8415(2) 0.31834(16) 0.0420(5) Uani d . 1 . . C
  H24A 0.2382 0.8432 0.263 0.063 Uiso calc R 1 . . H
  H24B 0.1891 0.9145 0.3387 0.063 Uiso calc R 1 . . H
  H24C 0.0998 0.7857 0.2993 0.063 Uiso calc R 1 . . H
  C23 0.3119(3) 0.8125(2) 0.40169(16) 0.0487(6) Uani d . 1 . . C
  H23A 0.4132 0.8682 0.4193 0.058 Uiso calc R 1 . . H
  H23B 0.3241 0.7396 0.3799 0.058 Uiso calc R 1 . . H
  C26 0.4422(3) 0.99147(18) 0.70878(18) 0.0449(6) Uani d . 1 . . C
  H26A 0.4106 1.0176 0.6466 0.054 Uiso calc R 1 . . H
  H26B 0.5421 0.9765 0.7164 0.054 Uiso calc R 1 . . H
  C12 0.4497(3) 0.5932(2) 0.1603(2) 0.0619(8) Uani d . 1 . . C
  H12A 0.5374 0.5847 0.1409 0.093 Uiso calc R 1 . . H
  H12B 0.4839 0.6576 0.2129 0.093 Uiso calc R 1 . . H
  H12C 0.3715 0.6041 0.1046 0.093 Uiso calc R 1 . . H
  C27 0.4613(3) 1.08237(19) 0.79257(18) 0.0523(6) Uani d . 1 . . C
  H27A 0.5189 1.1543 0.7828 0.063 Uiso calc R 1 . . H
  H27B 0.3587 1.0876 0.7918 0.063 Uiso calc R 1 . . H
  C11 -0.0626(3) 0.3390(2) -0.02681(17) 0.0588(7) Uani d . 1 . . C
  H11A -0.0115 0.3816 -0.0663 0.088 Uiso calc R 1 . . H
  H11B -0.1405 0.3718 -0.0149 0.088 Uiso calc R 1 . . H
  H11C -0.1118 0.2622 -0.0614 0.088 Uiso calc R 1 . . H
  C9 0.1492(3) 0.1469(3) 0.59282(19) 0.0667(9) Uani d . 1 . . C
  H9A 0.0881 0.1661 0.6322 0.1 Uiso calc R 1 . . H
  H9B 0.2576 0.1686 0.6328 0.1 Uiso calc R 1 . . H
  H9C 0.1142 0.0668 0.5683 0.1 Uiso calc R 1 . . H
  C20 0.1277(3) 0.4606(2) 0.7351(2) 0.0731(9) Uani d . 1 . . C
  H20A 0.0423 0.4019 0.7395 0.11 Uiso calc R 1 . . H
  H20B 0.1403 0.5291 0.7784 0.11 Uiso calc R 1 . . H
  H20C 0.2222 0.4383 0.7545 0.11 Uiso calc R 1 . . H
  C19 0.0938(3) 0.4798(2) 0.6315(2) 0.0607(8) Uani d . 1 . . C
  H19A -0.0033 0.5002 0.6119 0.073 Uiso calc R 1 . . H
  H19B 0.079 0.4097 0.5882 0.073 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 0.02789(9) 0.02605(9) 0.01788(8) 0.01227(6) 0.00402(6) 0.00403(5)
  Cl1 0.0420(3) 0.0286(3) 0.0225(2) 0.0111(2) 0.0001(2) 0.00252(19)
  C4 0.0269(10) 0.0319(11) 0.0224(9) 0.0143(9) 0.0066(8) 0.0063(8)
  C1 0.0249(10) 0.0340(11) 0.0258(10) 0.0141(8) 0.0112(8) 0.0077(8)
  O4 0.0283(7) 0.0413(9) 0.0444(9) 0.0034(7) 0.0138(7) 0.0157(7)
  O2 0.0314(7) 0.0350(8) 0.0388(8) 0.0140(6) 0.0123(6) 0.0149(6)
  O7 0.0413(8) 0.0318(8) 0.0380(8) 0.0070(7) 0.0126(7) 0.0157(6)
  O6 0.0281(9) 0.0695(12) 0.0425(9) 0.0031(8) -0.0014(7) 0.0103(8)
  O3 0.0535(10) 0.0333(8) 0.0323(8) -0.0012(7) 0.0153(7) 0.0006(6)
  O8 0.0584(10) 0.0403(9) 0.0440(9) 0.0279(8) 0.0067(8) 0.0160(7)
  O5 0.0401(8) 0.0496(9) 0.0233(7) 0.0110(7) -0.0017(6) 0.0140(7)
  N1 0.0249(8) 0.0283(9) 0.0293(8) 0.0091(7) 0.0113(7) 0.0027(7)
  O1 0.0516(9) 0.0676(11) 0.0381(8) 0.0346(9) 0.0292(8) 0.0292(8)
  C15 0.0360(11) 0.0387(12) 0.0294(11) 0.0070(10) 0.0087(9) 0.0060(9)
  C8 0.0365(11) 0.0299(11) 0.0197(9) 0.0099(9) -0.0024(8) 0.0033(8)
  C13 0.0234(10) 0.0327(11) 0.0286(10) 0.0061(8) 0.0081(8) 0.0036(8)
  C2 0.0231(9) 0.0364(11) 0.0264(10) 0.0112(8) 0.0102(8) 0.0093(8)
  C25 0.0423(12) 0.0293(11) 0.0364(11) 0.0156(9) 0.0197(10) 0.0047(9)
  C17 0.0219(10) 0.0325(11) 0.0365(11) 0.0059(8) 0.0092(8) 0.0055(9)
  C5 0.0221(9) 0.0325(11) 0.0271(10) 0.0053(8) 0.0081(8) 0.0078(8)
  C6 0.0188(9) 0.0387(12) 0.0313(10) 0.0075(9) 0.0041(8) 0.0106(9)
  C14 0.0319(11) 0.0318(11) 0.0322(11) 0.0074(9) 0.0142(9) 0.0059(9)
  C21 0.0307(11) 0.0387(12) 0.0285(10) 0.0125(9) 0.0137(9) 0.0048(9)
  C3 0.0252(10) 0.0345(11) 0.0225(9) 0.0125(9) 0.0063(8) 0.0068(8)
  C18 0.0383(12) 0.0318(12) 0.0486(13) 0.0065(10) 0.0072(10) -0.0034(10)
  C16 0.0615(16) 0.0496(15) 0.0338(12) 0.0164(12) 0.0132(11) 0.0116(11)
  C22 0.0299(11) 0.0393(12) 0.0323(11) 0.0112(9) 0.0089(9) 0.0059(9)
  C28 0.110(3) 0.0524(18) 0.0557(18) 0.0230(18) -0.0012(18) -0.0088(14)
  C7 0.0327(12) 0.0371(12) 0.0273(10) 0.0137(10) 0.0035(9) 0.0052(9)
  C10 0.0768(19) 0.0382(14) 0.0392(13) -0.0024(13) 0.0084(13) -0.0002(11)
  C24 0.0437(13) 0.0473(13) 0.0333(12) 0.0140(11) 0.0089(10) 0.0080(10)
  C23 0.0493(14) 0.0732(18) 0.0339(12) 0.0307(13) 0.0158(11) 0.0160(12)
  C26 0.0575(15) 0.0298(12) 0.0492(14) 0.0086(11) 0.0239(12) 0.0058(10)
  C12 0.0603(17) 0.0532(16) 0.0726(18) 0.0067(13) 0.0202(14) 0.0411(15)
  C27 0.0684(17) 0.0298(12) 0.0530(15) 0.0131(12) 0.0143(13) 0.0010(11)
  C11 0.0643(17) 0.0678(18) 0.0306(12) 0.0222(14) -0.0106(12) 0.0173(12)
  C9 0.078(2) 0.108(2) 0.0519(16) 0.0525(19) 0.0427(15) 0.0542(17)
  C20 0.0536(17) 0.0507(17) 0.106(3) 0.0001(14) 0.0194(17) 0.0307(17)
  C19 0.0403(14) 0.0339(14) 0.088(2) -0.0007(11) 0.0033(14) 0.0014(13)
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 Cl1 . 2.4070(5) y
  Pd1 Cl1 2_666 2.4295(6) y
  Pd1 C1 . 2.000(2) y
  Pd1 C4 . 1.9950(18) y
  Pd1 Pd1 2_666 3.5119(4) y
  Pd1 N1 2_666 4.4650(15) ?
  Pd1 N1 . 5.6764(16) ?
  Pd1 N1 2_566 6.1776(16) ?
  C4 C3 . 1.346(3) ?
  C4 C8 . 1.481(3) ?
  C1 C2 . 1.350(3) ?
  C1 C5 . 1.484(3) ?
  O4 C6 . 1.204(2) ?
  O2 C5 . 1.205(2) ?
  O7 C8 . 1.346(3) ?
  O7 C12 . 1.434(3) ?
  O6 C7 . 1.206(3) ?
  O3 C6 . 1.345(2) ?
  O3 C10 . 1.442(3) ?
  O8 C8 . 1.200(2) ?
  O5 C7 . 1.342(3) ?
  O5 C11 . 1.452(3) ?
  N1 C17 . 1.517(2) ?
  N1 C13 . 1.518(2) ?
  N1 C21 . 1.519(2) ?
  N1 C25 . 1.522(2) ?
  O1 C5 . 1.347(2) ?
  O1 C9 . 1.440(3) ?
  C15 C16 . 1.516(3) ?
  C15 C14 . 1.523(3) ?
  C15 H15A . 0.99 ?
  C15 H15B . 0.99 ?
  C13 C14 . 1.525(3) ?
  C13 H13A . 0.99 ?
  C13 H13B . 0.99 ?
  C2 C3 . 1.473(3) ?
  C2 C6 . 1.479(3) ?
  C25 C26 . 1.521(3) ?
  C25 H25A . 0.99 ?
  C25 H25B . 0.99 ?
  C17 C18 . 1.519(3) ?
  C17 H17A . 0.99 ?
  C17 H17B . 0.99 ?
  C14 H14A . 0.99 ?
  C14 H14B . 0.99 ?
  C21 C22 . 1.525(3) ?
  C21 H21A . 0.99 ?
  C21 H21B . 0.99 ?
  C3 C7 . 1.484(3) ?
  C18 C19 . 1.531(3) ?
  C18 H18A . 0.99 ?
  C18 H18B . 0.99 ?
  C16 H16A . 0.98 ?
  C16 H16B . 0.98 ?
  C16 H16C . 0.98 ?
  C22 C23 . 1.518(3) ?
  C22 H22A . 0.99 ?
  C22 H22B . 0.99 ?
  C28 C27 . 1.515(4) ?
  C28 H28A . 0.98 ?
  C28 H28B . 0.98 ?
  C28 H28C . 0.98 ?
  C10 H10A . 0.98 ?
  C10 H10B . 0.98 ?
  C10 H10C . 0.98 ?
  C24 C23 . 1.513(3) ?
  C24 H24A . 0.98 ?
  C24 H24B . 0.98 ?
  C24 H24C . 0.98 ?
  C23 H23A . 0.99 ?
  C23 H23B . 0.99 ?
  C26 C27 . 1.530(3) ?
  C26 H26A . 0.99 ?
  C26 H26B . 0.99 ?
  C12 H12A . 0.98 ?
  C12 H12B . 0.98 ?
  C12 H12C . 0.98 ?
  C27 H27A . 0.99 ?
  C27 H27B . 0.99 ?
  C11 H11A . 0.98 ?
  C11 H11B . 0.98 ?
  C11 H11C . 0.98 ?
  C9 H9A . 0.98 ?
  C9 H9B . 0.98 ?
  C9 H9C . 0.98 ?
  C20 C19 . 1.516(4) ?
  C20 H20A . 0.98 ?
  C20 H20B . 0.98 ?
  C20 H20C . 0.98 ?
  C19 H19A . 0.99 ?
  C19 H19B . 0.99 ?
_cod_database_code 2012820