#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006631.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_2006631
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
'van Belzen, Ruud'
'Elsevier, Cornelis J.'
_publ_section_title
;
{1,2-Bis[N-(4-methylphenyl)imino-N]acenaphthene}(\h^2^-maleic
anhydride)palladium(0)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1593
_journal_page_last               1596
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pd (C4 H2 O3) (C26 H20 N2)]'
_chemical_formula_sum            'C30 H22 N2 O3 Pd'
_chemical_formula_weight         564.94
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.248(11)
_cell_angle_beta                 70.267(14)
_cell_angle_gamma                86.458(12)
_cell_formula_units_Z            2
_cell_length_a                   8.7507(16)
_cell_length_b                   12.5722(13)
_cell_length_c                   12.927(2)
_cell_measurement_temperature    150
_cell_volume                     1265.9(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.482
_refine_ls_R_factor_obs          .064
_refine_ls_wR_factor_obs         .144
_[local]_cod_chemical_formula_sum_orig ' C30 H22 N2 O3 Pd'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006631
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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 .0242(3) .0214(3) .0297(3) .0076(2) -.0147(3) -.0119(2)
O41 .027(3) .043(3) .023(3) .006(3) -.002(3) -.013(3)
O42 .036(3) .030(3) .038(3) .005(3) -.021(3) -.014(3)
O43 .041(4) .057(4) .042(3) .004(3) -.021(3) -.030(3)
N1 .029(4) .021(3) .023(3) -.008(3) -.006(3) -.006(3)
N2 .006(3) .022(3) .033(3) .006(2) -.007(3) -.013(3)
C1 .050(6) .034(5) .031(4) .007(4) -.017(4) -.012(4)
C2 .036(5) .016(4) .036(4) .009(3) -.023(4) -.008(3)
C3 .025(5) .024(4) .040(5) .008(3) -.014(4) -.008(4)
C4 .029(5) .020(4) .027(4) .008(3) -.015(4) -.010(3)
C5 .032(5) .016(3) .013(3) .005(3) -.012(3) -.006(3)
C6 .028(4) .018(4) .038(4) .004(3) -.019(4) -.010(3)
C7 .033(5) .019(4) .035(4) -.007(3) -.013(4) -.009(3)
C8 .017(4) .012(3) .029(4) -.002(3) -.001(3) -.007(3)
C9 .026(4) .021(4) .032(4) .004(3) -.013(4) -.009(3)
C10 .044(5) .012(3) .038(4) .002(3) -.024(4) -.004(3)
C11 .051(6) .025(4) .045(5) -.003(4) -.032(5) .000(4)
C12 .046(6) .018(4) .042(5) .001(4) -.029(5) .008(4)
C13 .026(5) .030(5) .050(5) .002(4) -.019(4) -.015(4)
C14 .026(5) .025(4) .043(5) .007(4) -.018(4) -.012(4)
C15 .039(6) .019(4) .063(6) .011(4) -.022(5) -.007(4)
C16 .042(6) .028(5) .057(6) .015(4) -.012(5) -.018(4)
C17 .041(6) .028(4) .045(5) .006(4) -.016(5) -.014(4)
C18 .023(4) .021(4) .040(5) .002(3) -.012(4) -.011(4)
C19 .015(4) .016(3) .030(4) .000(3) -.011(3) -.004(3)
C20 .021(4) .017(4) .029(4) -.003(3) -.004(4) -.010(3)
C21 .029(5) .038(4) .027(4) .009(4) -.011(4) -.015(4)
C22 .034(5) .038(5) .039(5) .007(4) -.020(4) -.017(4)
C23 .031(5) .021(4) .034(4) .003(3) -.013(4) -.011(3)
C24 .021(4) .022(4) .027(4) -.002(3) -.002(3) -.009(3)
C25 .036(5) .023(4) .033(4) .004(4) -.019(4) -.007(3)
C26 .037(5) .037(5) .037(5) .011(4) -.013(4) -.019(4)
C41 .018(4) .031(4) .042(5) .005(3) -.015(4) -.019(4)
C42 .021(4) .015(4) .036(4) .007(3) -.012(4) -.011(3)
C43 .016(4) .031(4) .026(4) .005(3) -.008(4) -.005(4)
C44 .023(4) .027(4) .034(5) .016(3) -.018(4) -.008(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Pd1 .15969(8) .14246(5) .17438(5) .0229(2) Uani 1.000
O41 .5868(7) .1536(4) -.0148(4) .0323(17) Uani 1.000
O42 .5250(7) .1951(4) .1507(4) .0317(17) Uani 1.000
O43 .4152(8) .1936(5) .3354(5) .041(2) Uani 1.000
N1 .0643(8) .2014(5) .0342(5) .0249(19) Uani 1.000
N2 -.0399(7) .2380(5) .2403(5) .0194(17) Uani 1.000
C1 .2482(12) .0380(7) -.3552(7) .037(3) Uani 1.000
C2 .1972(10) .0796(6) -.2515(7) .027(3) Uani 1.000
C3 .3123(10) .1051(6) -.2086(7) .030(3) Uani 1.000
C4 .2675(10) .1428(6) -.1138(6) .024(3) Uani 1.000
C5 .1077(9) .1635(5) -.0640(5) .019(2) Uani 1.000
C6 -.0094(10) .1349(6) -.1035(6) .026(2) Uani 1.000
C7 .0375(10) .0965(6) -.1969(6) .028(3) Uani 1.000
C8 -.0350(9) .2813(5) .0459(6) .021(2) Uani 1.000
C9 -.1052(9) .3632(6) -.0311(6) .025(2) Uani 1.000
C10 -.0926(11) .3947(6) -.1460(7) .030(2) Uani 1.000
C11 -.1743(11) .4871(6) -.1914(8) .039(3) Uani 1.000
C12 -.2696(11) .5505(6) -.1261(7) .036(3) Uani 1.000
C13 -.2804(10) .5217(6) -.0087(7) .033(3) Uani 1.000
C14 -.2022(10) .4307(6) .0371(7) .030(3) Uani 1.000
C15 -.3640(11) .5855(6) .0670(8) .041(3) Uani 1.000
C16 -.3579(12) .5510(7) .1792(8) .043(3) Uani 1.000
C17 -.2755(11) .4600(6) .2208(8) .037(3) Uani 1.000
C18 -.1970(10) .3951(6) .1526(7) .027(3) Uani 1.000
C19 -.0912(9) .3001(6) .1609(6) .020(2) Uani 1.000
C20 -.1026(9) .2420(5) .3562(6) .023(2) Uani 1.000
C21 .0061(10) .2481(6) .4116(6) .030(3) Uani 1.000
C22 -.0513(11) .2563(7) .5219(7) .034(3) Uani 1.000
C23 -.2190(10) .2577(6) .5797(7) .028(3) Uani 1.000
C24 -.3247(9) .2452(6) .5248(6) .025(2) Uani 1.000
C25 -.2689(10) .2368(6) .4139(7) .029(3) Uani 1.000
C26 -.2804(11) .2746(7) .6966(7) .035(3) Uani 1.000
C41 .5012(10) .1329(6) .0825(7) .027(3) Uani 1.000
C42 .3653(9) .0511(6) .1561(7) .023(2) Uani 1.000
C43 .3105(9) .0657(7) .2673(7) .025(2) Uani 1.000
C44 .4157(10) .1534(6) .2637(7) .027(3) Uani 1.000
H1A .15440 .00760 -.36080 .0560 Uiso 1.000
H1B .32470 -.01940 -.34620 .0560 Uiso 1.000
H1C .29780 .09940 -.42450 .0560 Uiso 1.000
H3 .42170 .09650 -.24480 .0350 Uiso 1.000
H4 .34530 .15430 -.08360 .0290 Uiso 1.000
H6 -.11900 .14200 -.06630 .0310 Uiso 1.000
H7 -.04150 .08130 -.22430 .0340 Uiso 1.000
H10 -.02990 .35470 -.19330 .0360 Uiso 1.000
H11 -.16430 .50710 -.26920 .0470 Uiso 1.000
H12 -.32490 .61030 -.15860 .0430 Uiso 1.000
H15 -.42040 .64800 .04150 .0490 Uiso 1.000
H16 -.41230 .59170 .22840 .0510 Uiso 1.000
H17 -.27250 .44200 .29580 .0450 Uiso 1.000
H21 .11730 .24680 .37430 .0350 Uiso 1.000
H22 .02190 .26100 .55850 .0410 Uiso 1.000
H24 -.43620 .24250 .56330 .0300 Uiso 1.000
H25 -.34190 .22780 .37870 .0350 Uiso 1.000
H26A -.27670 .35350 .68680 .0530 Uiso 1.000
H26B -.21340 .23670 .74130 .0530 Uiso 1.000
H26C -.39050 .24430 .73640 .0530 Uiso 1.000
H42 .357(10) -.004(6) .142(6) .0270 Uiso 1.000
H43 .255(10) .020(6) .338(7) .0300 Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 . . 2.147(7) yes
Pd1 N2 . . 2.148(6) yes
Pd1 C42 . . 2.060(8) yes
Pd1 C43 . . 2.070(8) yes
O41 C41 . . 1.178(9) yes
O42 C41 . . 1.421(10) yes
O42 C44 . . 1.396(10) yes
O43 C44 . . 1.189(10) yes
N1 C5 . . 1.423(9) no
N1 C8 . . 1.299(10) no
N2 C19 . . 1.272(10) no
N2 C20 . . 1.428(9) no
C1 C2 . . 1.513(12) no
C2 C3 . . 1.399(13) no
C2 C7 . . 1.375(12) no
C3 C4 . . 1.381(11) no
C4 C5 . . 1.376(12) no
C5 C6 . . 1.399(12) no
C6 C7 . . 1.369(10) no
C8 C9 . . 1.451(11) no
C8 C19 . . 1.492(10) no
C9 C10 . . 1.375(11) no
C9 C14 . . 1.451(11) no
C10 C11 . . 1.395(13) no
C11 C12 . . 1.385(12) no
C12 C13 . . 1.413(12) no
C13 C14 . . 1.367(12) no
C13 C15 . . 1.444(12) no
C14 C18 . . 1.430(12) no
C15 C16 . . 1.393(13) no
C16 C17 . . 1.372(14) no
C17 C18 . . 1.378(12) no
C18 C19 . . 1.464(12) no
C20 C21 . . 1.388(12) no
C20 C25 . . 1.388(12) no
C21 C22 . . 1.379(11) no
C22 C23 . . 1.406(13) no
C23 C24 . . 1.384(12) no
C23 C26 . . 1.504(12) no
C24 C25 . . 1.387(11) no
C41 C42 . . 1.461(12) no
C42 C43 . . 1.422(12) yes
C43 C44 . . 1.459(12) no
C1 H1A . . .9601 no
C1 H1B . . .9599 no
C1 H1C . . .9597 no
C3 H3 . . .9297 no
C4 H4 . . .9299 no
C6 H6 . . .9299 no
C7 H7 . . .9301 no
C10 H10 . . .9300 no
C11 H11 . . .9290 no
C12 H12 . . .9301 no
C15 H15 . . .9301 no
C16 H16 . . .9315 no
C17 H17 . . .9313 no
C21 H21 . . .9305 no
C22 H22 . . .9300 no
C24 H24 . . .9307 no
C25 H25 . . .9307 no
C26 H26A . . .9599 no
C26 H26B . . .9602 no
C26 H26C . . .9606 no
C42 H42 . . .78(8) no
C43 H43 . . .89(8) no