data_2200805
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m576
_journal_page_last  m577
_publ_section_title
;
Double cyclometallation of bis[3-(3-methoxyphenyl)pyrazol-1-yl]methane
in a bis[(acetylacetonato)palladium(II)] complex
;
loop_
_publ_author_name
  'Olga Juanes'
  'Juan-Carlos Rodriguez-Ubis'
  "C\'esar J. Pastor"
_chemical_formula_moiety  'C31 H32 N4 O6 Pd2'
_chemical_formula_sum  'C31 H32 N4 O6 Pd2'
_chemical_formula_iupac  '[Pd2 (C5 H7 O2)2 (C21 H18 N4 O2)]'
_chemical_formula_weight  769.41
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  14.3726(7)
_cell_length_b  14.6998(11)
_cell_length_c  15.9304(9)
_cell_angle_alpha  90.00
_cell_angle_beta  115.156(4)
_cell_angle_gamma  90.00
_cell_volume  3046.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.678
_diffrn_ambient_temperature  296(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 1.12145(2)  .81397(2)  .44828(2)  .03819(14) Uani d . 1 . . Pd
  Pd2  .83482(3)  .49867(2)  .38703(2)  .04017(15) Uani d . 1 . . Pd
  N1  .9064(3)  .6191(2)  .4219(2)  .0401(8) Uani d . 1 . . N
  N2  .9943(3)  .6565(2)  .4237(2)  .0394(9) Uani d . 1 . . N
  N3 1.0781(3)  .6517(2)  .3259(2)  .0411(9) Uani d . 1 . . N
  N4 1.1126(3)  .7389(2)  .3372(2)  .0392(8) Uani d . 1 . . N
  O1  .7491(3)  .3852(2)  .3621(2)  .0520(8) Uani d . 1 . . O
  O2  .9328(3)  .4363(2)  .3373(2)  .0548(8) Uani d . 1 . . O
  O3  .5428(3)  .7442(3)  .4769(3)  .0733(11) Uani d . 1 . . O
  O4 1.1122(2)  .8919(2)  .5461(2)  .0491(8) Uani d . 1 . . O
  O5 1.2513(2)  .8792(2)  .4561(2)  .0530(8) Uani d . 1 . . O
  O6 1.1294(4) 1.0966(3)  .2740(3)  .0824(12) Uani d . 1 . . O
  C1  .6805(4)  .2432(3)  .3044(4)  .0627(14) Uani d . 1 . . C
  H1A  .6794  .2274  .3625  .094 Uiso calc R 1 . . H
  H1B  .6963  .1901  .2778  .094 Uiso calc R 1 . . H
  H1C  .6144  .2663  .2629  .094 Uiso calc R 1 . . H
  C2  .7606(4)  .3143(3)  .3202(3)  .0497(13) Uani d . 1 . . C
  C3  .8356(4)  .3012(3)  .2878(4)  .0544(13) Uani d . 1 . . C
  H3  .8315  .2474  .2557  .065 Uiso calc R 1 . . H
  C4  .9155(4)  .3594(3)  .2981(4)  .0553(13) Uani d . 1 . . C
  C5  .9887(5)  .3326(4)  .2574(5)  .0810(19) Uani d . 1 . . C
  H5A  .9893  .3790  .2152  .121 Uiso calc R 1 . . H
  H5B  .9669  .2760  .2248  .121 Uiso calc R 1 . . H
  H5C 1.0565  .3258  .3063  .121 Uiso calc R 1 . . H
  C6  .4413(5)  .7161(6)  .4601(7)  .116(3) Uani d . 1 . . C
  H6A  .4055  .6964  .3969  .175 Uiso calc R 1 . . H
  H6B  .4051  .7662  .4711  .175 Uiso calc R 1 . . H
  H6C  .4449  .6668  .5009  .175 Uiso calc R 1 . . H
  C7  .6041(4)  .6824(4)  .4597(3)  .0546(13) Uani d . 1 . . C
  C8  .5785(4)  .5914(4)  .4365(4)  .0590(14) Uani d . 1 . . C
  H8  .5167  .5686  .4333  .071 Uiso calc R 1 . . H
  C9  .6448(4)  .5348(4)  .4181(3)  .0536(12) Uani d . 1 . . C
  H9  .6262  .4745  .4023  .064 Uiso calc R 1 . . H
  C10  .7376(3)  .5654(3)  .4228(3)  .0431(11) Uani d . 1 . . C
  C11  .7631(3)  .6578(3)  .4473(3)  .0417(10) Uani d . 1 . . C
  C12  .6977(4)  .7148(4)  .4659(3)  .0519(12) Uani d . 1 . . C
  H12  .7163  .7750  .4826  .062 Uiso calc R 1 . . H
  C13  .8607(4)  .6862(3)  .4471(3)  .0410(11) Uani d . 1 . . C
  C14  .9183(3)  .7662(3)  .4633(3)  .0424(11) Uani d . 1 . . C
  H14  .9023  .8222  .4810  .051 Uiso calc R 1 . . H
  C15 1.0034(3)  .7462(3)  .4480(3)  .0388(10) Uani d . 1 . . C
  C16 1.0670(3)  .6061(3)  .4024(3)  .0424(10) Uani d . 1 . . C
  H16A 1.0428  .5443  .3849  .051 Uiso calc R 1 . . H
  H16B 1.1327  .6037  .4562  .051 Uiso calc R 1 . . H
  C17 1.0598(4)  .6198(3)  .2421(3)  .0499(12) Uani d . 1 . . C
  H17 1.0348  .5624  .2189  .060 Uiso calc R 1 . . H
  C18 1.0848(4)  .6874(3)  .1968(4)  .0557(13) Uani d . 1 . . C
  H18 1.0820  .6845  .1375  .067 Uiso calc R 1 . . H
  C19 1.1153(3)  .7615(3)  .2563(3)  .0428(11) Uani d . 1 . . C
  C20 1.1480(3)  .8509(3)  .2377(3)  .0459(11) Uani d . 1 . . C
  C21 1.2104(4)  .8549(4)  .1917(4)  .0607(14) Uani d . 1 . . C
  H21 1.2326  .8015  .1746  .073 Uiso calc R 1 . . H
  C22 1.2400(4)  .9381(5)  .1710(4)  .0702(16) Uani d . 1 . . C
  H22 1.2803  .9406  .1384  .084 Uiso calc R 1 . . H
  C23 1.2107(4) 1.0160(4)  .1980(4)  .0677(16) Uani d . 1 . . C
  H23 1.2311 1.0717  .1837  .081 Uiso calc R 1 . . H
  C24 1.1508(4) 1.0138(3)  .2464(4)  .0579(14) Uani d . 1 . . C
  C25 1.1157(4)  .9314(3)  .2636(4)  .0515(12) Uani d . 1 . . C
  H25 1.0711  .9297  .2921  .062 Uiso calc R 1 . . H
  C26 1.0676(7) 1.0974(5)  .3222(5)  .103(3) Uani d . 1 . . C
  H26A  .9980 1.0830  .2804  .155 Uiso calc R 1 . . H
  H26B 1.0698 1.1566  .3483  .155 Uiso calc R 1 . . H
  H26C 1.0925 1.0530  .3711  .155 Uiso calc R 1 . . H
  C27 1.1438(5) 1.0126(4)  .6493(4)  .0695(16) Uani d . 1 . . C
  H27A 1.0722 1.0282  .6211  .104 Uiso calc R 1 . . H
  H27B 1.1843 1.0672  .6678  .104 Uiso calc R 1 . . H
  H27C 1.1581  .9751  .7027  .104 Uiso calc R 1 . . H
  C28 1.1702(4)  .9619(3)  .5811(3)  .0498(12) Uani d . 1 . . C
  C29 1.2495(4)  .9910(3)  .5627(4)  .0590(14) Uani d . 1 . . C
  H29 1.2830 1.0436  .5930  .071 Uiso calc R 1 . . H
  C30 1.2863(4)  .9502(4)  .5032(4)  .0567(13) Uani d . 1 . . C
  C31 1.3764(5)  .9923(5)  .4920(6)  .086(2) Uani d . 1 . . C
  H31A 1.4317  .9492  .5103  .130 Uiso calc R 1 . . H
  H31B 1.3990 1.0456  .5303  .130 Uiso calc R 1 . . H
  H31C 1.3558 1.0089  .4283  .130 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  .0387(2)  .0339(2)  .0365(2)  -.00951(13)  .01071(15)  -.00254(13)
  Pd2  .0500(2)  .0294(2)  .0350(2)  -.00941(14)  .01227(17)  .00046(13)
  N1  .046(2)  .034(2)  .0384(19)  -.0085(17)  .0163(17)  .0027(16)
  N2  .044(2)  .032(2)  .039(2)  -.0076(17)  .0142(17)  .0008(16)
  N3  .045(2)  .033(2)  .044(2)  .0016(17)  .0184(17)  .0031(17)
  N4  .042(2)  .029(2)  .043(2)  .0001(16)  .0144(17)  .0037(16)
  O1  .064(2)  .0358(19)  .0528(19)  -.0147(16)  .0213(17)  -.0020(16)
  O2  .057(2)  .0342(19)  .066(2)  -.0061(15)  .0190(17)  -.0098(16)
  O3  .062(2)  .081(3)  .089(3)  -.016(2)  .044(2)  -.032(2)
  O4  .0557(19)  .0406(18)  .0461(18)  -.0170(16)  .0171(15)  -.0118(15)
  O5  .0442(17)  .051(2)  .059(2)  -.0141(16)  .0177(16)  -.0029(17)
  O6  .107(3)  .048(2)  .092(3)  .000(2)  .042(3)  .010(2)
  C1  .065(3)  .038(3)  .064(3)  -.011(3)  .008(3)  .000(3)
  C2  .057(3)  .030(3)  .036(2)  -.006(2)  -.004(2)  .007(2)
  C3  .055(3)  .029(3)  .062(3)  -.001(2)  .009(3)  -.002(2)
  C4  .056(3)  .031(3)  .064(3)  .005(2)  .011(2)  .005(2)
  C5  .078(4)  .051(3)  .119(6)  .004(3)  .047(4)  -.015(4)
  C6  .069(4)  .133(7)  .165(8)  -.028(5)  .066(5)  -.073(6)
  C7  .054(3)  .064(4)  .049(3)  -.008(3)  .025(3)  -.011(2)
  C8  .052(3)  .068(4)  .056(3)  -.025(3)  .022(3)  -.012(3)
  C9  .059(3)  .047(3)  .053(3)  -.019(3)  .022(2)  -.009(2)
  C10  .051(3)  .041(3)  .034(2)  -.013(2)  .015(2)  -.004(2)
  C11  .050(3)  .041(3)  .033(2)  -.012(2)  .018(2)  -.006(2)
  C12  .061(3)  .047(3)  .052(3)  -.013(2)  .028(3)  -.011(2)
  C13  .054(3)  .037(3)  .032(2)  -.008(2)  .019(2)  .0008(19)
  C14  .054(3)  .033(3)  .040(2)  -.009(2)  .020(2)  -.004(2)
  C15  .050(3)  .031(2)  .031(2)  -.013(2)  .013(2)  -.0035(19)
  C16  .044(2)  .034(2)  .045(2)  .001(2)  .015(2)  .006(2)
  C17  .056(3)  .041(3)  .053(3)  .003(2)  .024(2)  -.006(2)
  C18  .067(3)  .053(3)  .049(3)  .005(3)  .027(3)  -.001(2)
  C19  .045(2)  .042(3)  .045(3)  .002(2)  .022(2)  .002(2)
  C20  .044(2)  .048(3)  .044(3)  -.002(2)  .016(2)  .007(2)
  C21  .060(3)  .066(4)  .065(3)  .002(3)  .035(3)  .006(3)
  C22  .061(3)  .084(5)  .072(4)  -.004(3)  .035(3)  .021(3)
  C23  .055(3)  .067(4)  .074(4)  -.014(3)  .021(3)  .017(3)
  C24  .062(3)  .044(3)  .055(3)  -.001(2)  .012(3)  .005(2)
  C25  .054(3)  .046(3)  .055(3)  .002(2)  .024(2)  .009(2)
  C26  .168(8)  .054(4)  .090(5)  .032(5)  .058(6)  .014(4)
  C27  .096(4)  .051(3)  .056(3)  -.018(3)  .026(3)  -.015(3)
  C28  .059(3)  .039(3)  .038(2)  -.004(2)  .007(2)  .003(2)
  C29  .058(3)  .043(3)  .061(3)  -.021(2)  .011(3)  -.006(2)
  C30  .042(3)  .050(3)  .065(3)  -.012(2)  .010(2)  .006(3)
  C31  .064(4)  .082(5)  .112(6)  -.033(3)  .036(4)  -.007(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
  Pd1 C15 . 1.966(4) ?
  Pd1 O4 . 1.984(3) ?
  Pd1 N4 . 2.043(4) ?
  Pd1 O5 . 2.054(3) ?
  Pd2 C10 . 1.980(5) ?
  Pd2 N1 . 2.004(3) ?
  Pd2 O1 . 2.010(3) ?
  Pd2 O2 . 2.097(3) ?
  N1 C13 . 1.338(6) ?
  N1 N2 . 1.367(5) ?
  N2 C15 . 1.365(6) ?
  N2 C16 . 1.433(6) ?
  N3 C17 . 1.332(6) ?
  N3 N4 . 1.360(5) ?
  N3 C16 . 1.458(6) ?
  N4 C19 . 1.346(6) ?
  O1 C2 . 1.285(6) ?
  O2 C4 . 1.265(6) ?
  O3 C7 . 1.372(6) ?
  O3 C6 . 1.428(7) ?
  O4 C28 . 1.292(6) ?
  O5 C30 . 1.259(6) ?
  O6 C24 . 1.373(7) ?
  O6 C26 . 1.400(8) ?
  C1 C2 . 1.494(7) ?
  C2 C3 . 1.392(8) ?
  C3 C4 . 1.385(7) ?
  C4 C5 . 1.503(8) ?
  C7 C12 . 1.390(7) ?
  C7 C8 . 1.395(8) ?
  C8 C9 . 1.387(8) ?
  C9 C10 . 1.379(7) ?
  C10 C11 . 1.417(6) ?
  C11 C12 . 1.383(7) ?
  C11 C13 . 1.465(6) ?
  C13 C14 . 1.398(6) ?
  C14 C15 . 1.377(6) ?
  C17 C18 . 1.363(7) ?
  C18 C19 . 1.387(7) ?
  C19 C20 . 1.468(7) ?
  C20 C21 . 1.380(7) ?
  C20 C25 . 1.396(7) ?
  C21 C22 . 1.380(8) ?
  C22 C23 . 1.352(9) ?
  C23 C24 . 1.378(8) ?
  C24 C25 . 1.383(7) ?
  C27 C28 . 1.493(8) ?
  C28 C29 . 1.360(7) ?
  C29 C30 . 1.401(8) ?
  C30 C31 . 1.513(7) ?