#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300979.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_4300979
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
‘Venetian blinds’ mechanism of solvation/desolvation
 in palladium(II) wheel-and-axle organic-inorganic diols
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
' Alessia Bacchi, Elsa Bosetti, Mauro Carcelli, '
' Paolo Pelagatti, Dominga Rogolino, Giancarlo Pelizzi'
_chemical_formula_sum  'C36 H30 Cl2 N2 O2 Pd'
_chemical_formula_weight  699.92
_symmetry_cell_setting  'mmonoclinic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.736(2)
_cell_length_b  17.410(2)
_cell_length_c  16.933(2)
_cell_angle_alpha  90.00
_cell_angle_beta  95.584(2)
_cell_angle_gamma  90.00
_cell_volume  3150.0(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.476
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.47987(3) 0.09345(2) 0.13599(2) 0.04072(13) Uani 1 1 d . . .
Cl1 Cl 0.58151(12) 0.20798(7) 0.13562(13) 0.0978(7) Uani 1 1 d . . .
Cl2 Cl 0.37615(11) -0.02117(7) 0.13655(10) 0.0732(5) Uani 1 1 d . . .
N1 N 0.6437(3) 0.03667(19) 0.1359(2) 0.0362(9) Uani 1 1 d . . .
N2 N 0.3171(3) 0.15014(19) 0.1423(2) 0.0393(9) Uani 1 1 d . . .
O1 O 1.0802(3) -0.01565(19) 0.1086(2) 0.0483(10) Uani 1 1 d . . .
O2 O -0.1256(3) 0.1966(2) 0.1310(3) 0.0632(12) Uani 1 1 d . . .
C1 C 1.0144(4) -0.0651(2) 0.1575(3) 0.0348(11) Uani 1 1 d . . .
C2 C 0.8795(4) -0.0324(2) 0.1473(3) 0.0343(11) Uani 1 1 d . . .
C3 C 0.8352(4) 0.0089(3) 0.0819(3) 0.0411(12) Uani 1 1 d . . .
C4 C 0.7186(4) 0.0417(3) 0.0777(3) 0.0453(13) Uani 1 1 d . . .
C5 C 0.6834(5) -0.0067(3) 0.1980(3) 0.0468(13) Uani 1 1 d . . .
C6 C 0.7999(4) -0.0403(3) 0.2066(3) 0.0490(14) Uani 1 1 d . . .
C7 C 1.0654(4) -0.0582(2) 0.2449(3) 0.0363(11) Uani 1 1 d . . .
C8 C 1.1056(6) 0.0119(3) 0.2759(4) 0.0627(18) Uani 1 1 d . . .
C9 C 1.1443(6) 0.0208(4) 0.3543(5) 0.081(2) Uani 1 1 d . . .
C10 C 1.1427(7) -0.0402(5) 0.4044(4) 0.089(2) Uani 1 1 d . . .
C11 C 1.1044(7) -0.1098(4) 0.3753(4) 0.080(2) Uani 1 1 d . . .
C12 C 1.0669(5) -0.1178(3) 0.2969(3) 0.0549(15) Uani 1 1 d . . .
C13 C 1.0202(4) -0.1483(2) 0.1267(3) 0.0385(12) Uani 1 1 d . . .
C14 C 1.1292(5) -0.1742(3) 0.1000(3) 0.0517(15) Uani 1 1 d . . .
C15 C 1.1416(7) -0.2486(4) 0.0746(4) 0.0670(19) Uani 1 1 d . . .
C16 C 1.0456(6) -0.2997(3) 0.0760(4) 0.0692(17) Uani 1 1 d . . .
C17 C 0.9379(7) -0.2745(4) 0.1036(4) 0.075(2) Uani 1 1 d . . .
C18 C 0.9243(5) -0.1999(3) 0.1280(4) 0.0557(16) Uani 1 1 d . . .
C19 C -0.0441(4) 0.2477(2) 0.1769(3) 0.0413(12) Uani 1 1 d . . .
C20 C 0.0871(4) 0.2168(2) 0.1641(3) 0.0370(11) Uani 1 1 d . . .
C21 C 0.1088(5) 0.1810(3) 0.0950(3) 0.0463(14) Uani 1 1 d . . .
C22 C 0.2232(5) 0.1486(3) 0.0863(3) 0.0473(13) Uani 1 1 d . . .
C23 C 0.2998(5) 0.1880(3) 0.2097(4) 0.0488(14) Uani 1 1 d . . .
C24 C 0.1861(4) 0.2209(3) 0.2212(3) 0.0487(14) Uani 1 1 d . . .
C25 C -0.0639(4) 0.2431(3) 0.2649(3) 0.0475(13) Uani 1 1 d . . .
C26 C -0.0401(5) 0.3037(4) 0.3154(4) 0.0578(15) Uani 1 1 d . . .
C27 C -0.0485(6) 0.2971(5) 0.3958(4) 0.080(2) Uani 1 1 d . . .
C28 C -0.0808(8) 0.2302(6) 0.4263(6) 0.109(3) Uani 1 1 d . . .
C29 C -0.1073(8) 0.1687(5) 0.3782(7) 0.114(4) Uani 1 1 d . . .
C30 C -0.0987(6) 0.1741(4) 0.2971(6) 0.082(2) Uani 1 1 d . . .
C31 C -0.0633(4) 0.3302(3) 0.1444(3) 0.0389(11) Uani 1 1 d . . .
C32 C 0.0320(5) 0.3817(3) 0.1407(4) 0.0582(15) Uani 1 1 d . . .
C33 C 0.0090(7) 0.4555(4) 0.1133(4) 0.0672(18) Uani 1 1 d . . .
C34 C -0.1076(6) 0.4783(4) 0.0883(4) 0.0646(17) Uani 1 1 d . . .
C35 C -0.2040(6) 0.4287(3) 0.0908(4) 0.0635(17) Uani 1 1 d . . .
C36 C -0.1815(5) 0.3552(3) 0.1192(3) 0.0490(14) Uani 1 1 d . . .
H1O H 1.145(4) -0.022(2) 0.120(2) 0.022(14) Uiso 1 1 d . . .
H2O H -0.188(4) 0.205(3) 0.142(3) 0.048(17) Uiso 1 1 d . . .
H3 H 0.878(3) 0.0154(19) 0.041(2) 0.027(11) Uiso 1 1 d . . .
H4 H 0.690(3) 0.0717(18) 0.037(2) 0.021(11) Uiso 1 1 d . . .
H5 H 0.630(5) -0.010(3) 0.232(3) 0.070(17) Uiso 1 1 d . . .
H6 H 0.819(3) -0.069(2) 0.249(2) 0.029(12) Uiso 1 1 d . . .
H8 H 1.107(4) 0.045(2) 0.248(3) 0.030(15) Uiso 1 1 d . . .
H9 H 1.164(5) 0.064(3) 0.369(3) 0.058(18) Uiso 1 1 d . . .
H10 H 1.159(5) -0.038(3) 0.454(3) 0.069(19) Uiso 1 1 d . . .
H11 H 1.098(6) -0.152(3) 0.404(4) 0.11(3) Uiso 1 1 d . . .
H12 H 1.048(4) -0.163(2) 0.281(2) 0.037(14) Uiso 1 1 d . . .
H14 H 1.186(3) -0.147(2) 0.095(2) 0.017(12) Uiso 1 1 d . . .
H15 H 1.202(4) -0.265(3) 0.064(3) 0.043(16) Uiso 1 1 d . . .
H16 H 1.058(4) -0.352(3) 0.058(3) 0.071(16) Uiso 1 1 d . . .
H17 H 0.878(5) -0.302(3) 0.103(3) 0.07(2) Uiso 1 1 d . . .
H18 H 0.862(4) -0.183(3) 0.145(3) 0.060(18) Uiso 1 1 d . . .
H21 H 0.054(3) 0.1749(19) 0.060(2) 0.016(11) Uiso 1 1 d . . .
H22 H 0.238(4) 0.124(2) 0.042(2) 0.041(13) Uiso 1 1 d . . .
H23 H 0.361(5) 0.188(3) 0.242(3) 0.071(19) Uiso 1 1 d . . .
H24 H 0.184(4) 0.245(2) 0.266(3) 0.039(14) Uiso 1 1 d . . .
H26 H -0.019(4) 0.348(2) 0.296(2) 0.040(14) Uiso 1 1 d . . .
H27 H -0.027(4) 0.336(3) 0.429(3) 0.056(18) Uiso 1 1 d . . .
H28 H -0.080(6) 0.224(3) 0.478(4) 0.11(3) Uiso 1 1 d . . .
H29 H -0.120(5) 0.126(3) 0.397(3) 0.08(2) Uiso 1 1 d . . .
H30 H -0.118(4) 0.136(3) 0.264(3) 0.056(18) Uiso 1 1 d . . .
H32 H 0.107(4) 0.374(2) 0.167(2) 0.033(13) Uiso 1 1 d . . .
H33 H 0.065(5) 0.488(3) 0.115(3) 0.08(2) Uiso 1 1 d . . .
H34 H -0.124(4) 0.524(3) 0.072(3) 0.051(15) Uiso 1 1 d . . .
H35 H -0.281(5) 0.444(3) 0.075(3) 0.067(17) Uiso 1 1 d . . .
H36 H -0.240(4) 0.324(2) 0.116(3) 0.045(15) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.02331(19) 0.0444(2) 0.0548(2) -0.0002(2) 0.00588(15) 0.00394(18)
Cl1 0.0312(8) 0.0477(9) 0.218(2) -0.0085(10) 0.0273(10) -0.0039(6)
Cl2 0.0283(7) 0.0476(8) 0.1426(15) 0.0081(8) 0.0031(8) -0.0001(6)
N1 0.028(2) 0.042(2) 0.040(3) 0.0044(19) 0.0068(19) -0.0003(17)
N2 0.022(2) 0.045(2) 0.050(3) -0.003(2) 0.003(2) 0.0018(17)
O1 0.026(2) 0.056(2) 0.065(3) 0.0175(17) 0.0099(19) 0.0084(18)
O2 0.028(2) 0.055(2) 0.106(3) -0.023(2) 0.007(2) 0.0001(18)
C1 0.024(3) 0.036(3) 0.046(3) 0.009(2) 0.007(2) -0.0003(18)
C2 0.024(2) 0.035(3) 0.044(3) -0.001(2) 0.008(2) -0.002(2)
C3 0.036(3) 0.055(3) 0.035(3) 0.007(2) 0.012(3) 0.005(2)
C4 0.040(3) 0.058(3) 0.038(3) 0.016(3) 0.003(3) 0.013(2)
C5 0.034(3) 0.060(3) 0.049(4) 0.011(3) 0.016(3) 0.002(2)
C6 0.036(3) 0.064(3) 0.048(4) 0.028(3) 0.009(3) 0.006(2)
C7 0.026(3) 0.039(3) 0.044(3) 0.001(2) 0.004(2) 0.003(2)
C8 0.067(4) 0.044(4) 0.076(5) 0.006(4) 0.001(4) 0.001(3)
C9 0.088(5) 0.064(5) 0.087(6) -0.027(5) -0.013(4) -0.007(4)
C10 0.098(6) 0.129(8) 0.037(5) -0.012(5) -0.014(4) 0.012(5)
C11 0.110(6) 0.077(5) 0.049(5) 0.008(4) -0.008(4) -0.016(4)
C12 0.067(4) 0.048(4) 0.048(4) 0.004(3) 0.000(3) -0.006(3)
C13 0.039(3) 0.039(3) 0.038(3) 0.002(2) 0.006(2) 0.007(2)
C14 0.042(4) 0.049(4) 0.065(4) 0.000(3) 0.009(3) 0.005(3)
C15 0.061(5) 0.079(5) 0.061(4) -0.016(3) 0.004(3) 0.030(4)
C16 0.080(5) 0.048(4) 0.077(5) -0.018(3) -0.006(4) 0.008(4)
C17 0.061(5) 0.055(4) 0.108(6) -0.008(4) 0.008(4) -0.009(4)
C18 0.045(4) 0.051(4) 0.073(4) -0.010(3) 0.012(3) -0.002(3)
C19 0.021(3) 0.036(3) 0.066(4) -0.006(2) 0.003(2) 0.000(2)
C20 0.027(3) 0.027(2) 0.057(3) 0.000(2) 0.003(2) -0.002(2)
C21 0.030(3) 0.057(3) 0.049(4) -0.004(3) -0.010(3) 0.004(2)
C22 0.038(3) 0.056(3) 0.048(4) -0.010(3) 0.006(3) 0.010(2)
C23 0.032(3) 0.058(3) 0.054(4) -0.010(3) -0.008(3) 0.001(2)
C24 0.036(3) 0.056(3) 0.055(4) -0.023(3) 0.006(3) 0.001(2)
C25 0.035(3) 0.038(3) 0.072(4) 0.008(3) 0.018(3) 0.006(2)
C26 0.060(4) 0.057(4) 0.058(4) 0.010(3) 0.016(3) 0.002(3)
C27 0.083(5) 0.094(6) 0.065(5) 0.011(5) 0.018(4) 0.003(4)
C28 0.136(7) 0.119(8) 0.078(7) 0.044(6) 0.043(6) 0.026(6)
C29 0.132(7) 0.078(6) 0.144(10) 0.065(6) 0.075(7) 0.027(5)
C30 0.078(5) 0.056(5) 0.120(7) 0.012(5) 0.042(5) 0.008(3)
C31 0.035(3) 0.041(3) 0.041(3) -0.005(2) 0.006(2) 0.004(2)
C32 0.037(3) 0.058(4) 0.078(4) 0.004(3) -0.001(3) 0.005(3)
C33 0.065(5) 0.056(4) 0.084(5) 0.015(3) 0.022(4) -0.011(4)
C34 0.075(5) 0.050(4) 0.071(4) 0.021(3) 0.019(4) 0.017(4)
C35 0.052(4) 0.066(4) 0.072(4) 0.023(3) 0.003(3) 0.020(3)
C36 0.040(4) 0.049(4) 0.059(4) 0.000(3) 0.009(3) 0.002(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 2.018(3) . ?
Pd N2 2.019(3) . ?
Pd Cl1 2.2733(13) . ?
Pd Cl2 2.2856(13) . ?
N1 C5 1.330(6) . ?
N1 C4 1.334(5) . ?
N2 C22 1.315(6) . ?
N2 C23 1.347(6) . ?
O1 C1 1.429(5) . ?
O2 C19 1.423(5) . ?
C1 C7 1.532(6) . ?
C1 C13 1.543(6) . ?
C1 C2 1.551(5) . ?
C2 C3 1.367(6) . ?
C2 C6 1.386(6) . ?
C3 C4 1.371(6) . ?
C5 C6 1.376(6) . ?
C7 C12 1.360(6) . ?
C7 C8 1.380(7) . ?
C8 C9 1.362(9) . ?
C9 C10 1.360(9) . ?
C10 C11 1.356(9) . ?
C11 C12 1.357(8) . ?
C13 C18 1.367(6) . ?
C13 C14 1.371(6) . ?
C14 C15 1.374(7) . ?
C15 C16 1.363(8) . ?
C16 C17 1.361(8) . ?
C17 C18 1.375(8) . ?
C19 C25 1.527(7) . ?
C19 C20 1.543(6) . ?
C19 C31 1.546(6) . ?
C20 C21 1.365(6) . ?
C20 C24 1.368(6) . ?
C21 C22 1.373(6) . ?
C23 C24 1.379(7) . ?
C25 C26 1.367(7) . ?
C25 C30 1.385(7) . ?
C26 C27 1.377(8) . ?
C27 C28 1.334(10) . ?
C28 C29 1.359(11) . ?
C29 C30 1.389(11) . ?
C31 C32 1.367(6) . ?
C31 C36 1.370(6) . ?
C32 C33 1.379(8) . ?
C33 C34 1.342(8) . ?
C34 C35 1.352(8) . ?
C35 C36 1.381(7) . ?