#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011137.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_2011137
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  777
_journal_page_last  779
_publ_section_title
;
Metal complexes with pyrazole-derived ligands. Part X.
[Zn(\m-L)(HL)(OAc)]~2~ (HL is 4-acetyl-3-amino-5-methylpyrazole)
;
loop_
_publ_author_name
  "Tomi\'c, Zoran D."
  "Ja\'cimovi\'c, \<Zeljko K."
  'Leovac, Vukadin M.'
  "\<Ce\<sljevi\'c, Valeria I."
_chemical_formula_moiety  'C28 H40 N12 O8 Zn2'
_chemical_formula_sum  'C28 H40 N12 O8 Zn2'
_chemical_formula_iupac  '[Zn2 (C6 H8 N3 O)2 (C2 H3 O2)2 (C6 H9 N3 O)2]'
_chemical_formula_weight  803.46
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  9.192(2)
_cell_length_b  10.726(4)
_cell_length_c  10.904(2)
_cell_angle_alpha  61.30(3)
_cell_angle_beta  70.01(2)
_cell_angle_gamma  87.69(3)
_cell_volume  876.1(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.523
_diffrn_ambient_temperature  293(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
  Zn  .07799(5)  .49901(5)  .32423(5)  .02966(15) Uani d . 1 . . Zn
  O1  .1706(3)  .6718(3)  .1318(3)  .0492(7) Uani d . 1 . . O
  O3  .2376(4)  .0604(4)  .1390(4)  .0671(10) Uani d . 1 . . O
  O2  .3921(4)  .6044(4)  .0485(4)  .0737(10) Uani d . 1 . . O
  O4  .5887(3)  .2722(3)  .5237(4)  .0518(8) Uani d . 1 . . O
  N2  .0306(3)  .3272(3)  .3044(4)  .0346(7) Uani d . 1 . . N
  N1  -.1096(3)  .2348(3)  .3956(3)  .0358(7) Uani d . 1 . . N
  H1N1  -.1952  .2653  .4481  .043 Uiso d R 1 . . H
  N3  .2646(4)  .3199(4)  .1332(4)  .0456(9) Uani d . 1 . . N
  H1N3  .2993  .4149  .1031  .055 Uiso d R 1 . . H
  H2N3  .3215  .2752  .0822  .055 Uiso d R 1 . . H
  N4  .1316(3)  .4483(3)  .5979(3)  .0311(7) Uani d . 1 . . N
  N5  .1945(3)  .4506(3)  .4608(3)  .0303(7) Uani d . 1 . . N
  N6  .4187(4)  .3802(4)  .3369(4)  .0489(9) Uani d . 1 . . N
  H1N6  .3916  .4081  .2607  .059 Uiso calc R 1 . . H
  H2N6  .5035  .3434  .3377  .059 Uiso calc R 1 . . H
  C5  .1180(4)  .2628(4)  .2331(4)  .0313(8) Uani d . 1 . . C
  C4  .0351(4)  .1294(4)  .2782(4)  .0337(8) Uani d . 1 . . C
  C7  .0998(5)  .0339(5)  .2218(5)  .0467(10) Uani d . 1 . . C
  C3  -.1118(4)  .1198(4)  .3817(4)  .0339(8) Uani d . 1 . . C
  C6  -.2554(5)  .0087(5)  .4712(5)  .0496(11) Uani d . 1 . . C
  H6A  -.3351  .0384  .5314  .074 Uiso calc R 1 . . H
  H6B  -.2303  -.0815  .5354  .074 Uiso calc R 1 . . H
  H6C  -.2928  -.0020  .4042  .074 Uiso calc R 1 . . H
  C9  .3269(4)  .3942(4)  .4571(4)  .0317(8) Uani d . 1 . . C
  C11  .2248(4)  .3897(4)  .6747(4)  .0329(8) Uani d . 1 . . C
  C1  .3014(5)  .6943(5)  .0325(5)  .0474(10) Uani d . 1 . . C
  C2  .3517(7)  .8401(6)  -.1016(6)  .093(2) Uani d . 1 . . C
  H2A  .2677  .8959  -.0963  .140 Uiso calc R 1 . . H
  H2B  .3786  .8326  -.1908  .140 Uiso calc R 1 . . H
  H2C  .4412  .8863  -.1047  .140 Uiso calc R 1 . . H
  C10  .3518(4)  .3518(4)  .5905(4)  .0320(8) Uani d . 1 . . C
  C12  .4859(4)  .2868(4)  .6215(5)  .0366(9) Uani d . 1 . . C
  C13  .1872(5)  .3769(6)  .8230(5)  .0509(11) Uani d . 1 . . C
  H13A  .0909  .4132  .8490  .076 Uiso calc R 1 . . H
  H13B  .2700  .4314  .8199  .076 Uiso calc R 1 . . H
  H13C  .1762  .2777  .8970  .076 Uiso calc R 1 . . H
  C14  .5012(5)  .2355(5)  .7682(5)  .0499(11) Uani d . 1 . . C
  H14A  .5970  .1962  .7670  .075 Uiso calc R 1 . . H
  H14B  .4142  .1626  .8464  .075 Uiso calc R 1 . . H
  H14C  .5022  .3145  .7866  .075 Uiso calc R 1 . . H
  C8  .0004(6)  -.0974(5)  .2638(7)  .0737(16) Uani d . 1 . . C
  H8A  .0618  -.1480  .2166  .111 Uiso calc R 1 . . H
  H8B  -.0860  -.0700  .2308  .111 Uiso calc R 1 . . H
  H8C  -.0386  -.1588  .3710  .111 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
  Zn  .0222(2)  .0323(2)  .0369(3)  .00622(16)  -.00954(17)  -.01998(19)
  O1  .0418(17)  .0447(17)  .0416(16)  .0036(13)  -.0035(13)  -.0147(14)
  O3  .053(2)  .057(2)  .084(2)  .0059(16)  .0042(18)  -.049(2)
  O2  .050(2)  .051(2)  .084(3)  .0093(17)  .0013(18)  -.0250(19)
  O4  .0298(14)  .067(2)  .066(2)  .0229(14)  -.0187(14)  -.0391(17)
  N2  .0254(16)  .0370(18)  .0431(18)  .0022(13)  -.0084(14)  -.0238(15)
  N1  .0247(15)  .0398(19)  .0437(19)  .0057(14)  -.0067(14)  -.0253(16)
  N3  .0319(18)  .052(2)  .049(2)  -.0052(16)  .0022(15)  -.0332(18)
  N4  .0253(15)  .0376(17)  .0353(17)  .0062(13)  -.0116(13)  -.0214(15)
  N5  .0208(14)  .0365(18)  .0348(16)  .0056(13)  -.0082(13)  -.0199(14)
  N6  .0359(19)  .070(3)  .053(2)  .0232(18)  -.0177(17)  -.040(2)
  C5  .0256(18)  .036(2)  .036(2)  .0066(15)  -.0104(16)  -.0216(17)
  C4  .0319(19)  .034(2)  .038(2)  .0066(16)  -.0130(16)  -.0208(18)
  C7  .050(3)  .039(2)  .051(3)  .008(2)  -.014(2)  -.026(2)
  C3  .032(2)  .034(2)  .035(2)  .0043(16)  -.0120(16)  -.0173(17)
  C6  .037(2)  .042(2)  .056(3)  -.0046(19)  -.009(2)  -.019(2)
  C9  .0214(17)  .0299(19)  .040(2)  .0017(15)  -.0056(15)  -.0185(17)
  C11  .0241(18)  .039(2)  .040(2)  .0040(16)  -.0134(16)  -.0214(18)
  C1  .036(2)  .044(2)  .048(3)  .000(2)  -.005(2)  -.019(2)
  C2  .063(4)  .066(4)  .070(4)  .005(3)  -.003(3)  .012(3)
  C10  .0212(17)  .032(2)  .040(2)  .0033(15)  -.0096(16)  -.0170(17)
  C12  .0221(18)  .033(2)  .053(2)  .0047(15)  -.0125(17)  -.0205(19)
  C13  .041(2)  .075(3)  .048(3)  .021(2)  -.022(2)  -.035(2)
  C14  .041(2)  .053(3)  .059(3)  .016(2)  -.027(2)  -.026(2)
  C8  .064(3)  .053(3)  .112(5)  .004(3)  -.018(3)  -.056(3)
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
  Zn O1 . 1.933(3) ?
  Zn N5 . 1.985(3) yes
  Zn N4 2_566 2.002(3) yes
  Zn N2 . 2.036(3) yes
  O1 C1 . 1.248(5) ?
  O3 C7 . 1.225(5) ?
  O2 C1 . 1.236(5) ?
  O4 C12 . 1.230(5) ?
  N2 C5 . 1.330(4) yes
  N2 N1 . 1.383(4) ?
  N1 C3 . 1.315(5) yes
  N3 C5 . 1.342(4) ?
  N4 C11 . 1.331(5) yes
  N4 N5 . 1.394(4) ?
  N5 C9 . 1.333(4) yes
  N6 C9 . 1.370(5) ?
  C5 C4 . 1.423(5) yes
  C4 C3 . 1.402(5) yes
  C4 C7 . 1.444(5) ?
  C7 C8 . 1.493(6) ?
  C3 C6 . 1.498(5) ?
  C9 C10 . 1.399(5) yes
  C11 C10 . 1.400(5) yes
  C11 C13 . 1.470(5) ?
  C1 C2 . 1.483(6) ?
  C10 C12 . 1.452(5) ?
  C12 C14 . 1.478(6) ?
_cod_database_code 2011137