#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008370.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_2008370
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  557
_journal_page_last  558
_publ_section_title
;
[3,3'-Iminobis(N,N-dimethylpropylamine)](4'-methoxyflavonolato)zinc(II)
perchlorate, [Zn(4'-MeOfla)(idpaH)]ClO~4~
;
loop_
_publ_author_name
  "Balogh-Hergovich, \'Eva"
  "Kaizer, J\'ozsef"
  "Speier, G\'abor"
  'Huttner, Gottfried'
  'Rutsch, Peter'
_chemical_formula_sum  'C26 H36 Cl N3 O8 Zn'
_chemical_formula_iupac  '[Zn (C16 H11 O4) (C10 H25 N3)] Cl O4'
_chemical_formula_weight  619.40
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  31.425(5)
_cell_length_b  14.289(2)
_cell_length_c  12.375(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  5556.8(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.481
_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 0.140087(15) 0.02710(3) 0.20242(4) 0.02590(13) Uani d . 1 . . Zn
  O1 0.09929(8) 0.0565(2) 0.0840(2) 0.0325(8) Uani d . 1 . . O
  O2 0.08220(8) 0.0409(2) 0.2943(3) 0.0349(7) Uani d . 1 . . O
  O3 -0.01371(8) 0.1105(2) 0.0875(3) 0.0319(8) Uani d . 1 . . O
  O4 0.02878(9) 0.1828(2) -0.3968(3) 0.0351(8) Uani d . 1 . . O
  C1 0.05952(12) 0.0716(3) 0.1170(4) 0.0275(10) Uani d . 1 . . C
  C2 0.05170(12) 0.0621(3) 0.2305(4) 0.0255(10) Uani d . 1 . . C
  C3 0.00844(13) 0.0775(3) 0.2699(4) 0.0270(11) Uani d . 1 . . C
  C4 -0.02231(13) 0.1014(3) 0.1935(4) 0.0305(11) Uani d . 1 . . C
  C5 0.02687(12) 0.0975(3) 0.0478(4) 0.0281(10) Uani d . 1 . . C
  C6 0.02865(13) 0.1171(3) -0.0668(4) 0.0287(11) Uani d . 1 . . C
  C7 -0.00727(13) 0.1536(3) -0.1218(4) 0.0321(11) Uani d . 1 . . C
  H7 -0.0323 0.1642 -0.0836 0.031(4) Uiso calc R 1 . . H
  C8 -0.00584(13) 0.1736(3) -0.2296(4) 0.0331(12) Uani d . 1 . . C
  H8 -0.0300 0.1967 -0.2638 0.031(4) Uiso calc R 1 . . H
  C9 0.03102(13) 0.1600(3) -0.2889(4) 0.0322(11) Uani d . 1 . . C
  C10 0.06713(14) 0.1245(3) -0.2383(4) 0.0311(11) Uani d . 1 . . C
  H10 0.0920 0.1147 -0.2775 0.031(4) Uiso calc R 1 . . H
  C11 0.06567(13) 0.1036(3) -0.1285(4) 0.0312(11) Uani d . 1 . . C
  H11 0.0899 0.0801 -0.0950 0.031(4) Uiso calc R 1 . . H
  C12 -0.00290(14) 0.0698(3) 0.3786(4) 0.0355(12) Uani d . 1 . . C
  H12 0.0174 0.0527 0.4295 0.031(4) Uiso calc R 1 . . H
  C13 -0.04431(14) 0.0876(3) 0.4109(4) 0.0405(13) Uani d . 1 . . C
  H13 -0.0516 0.0843 0.4836 0.031(4) Uiso calc R 1 . . H
  C14 -0.07524(14) 0.1105(3) 0.3333(5) 0.0422(14) Uani d . 1 . . C
  H14 -0.1032 0.1213 0.3549 0.031(4) Uiso calc R 1 . . H
  C15 -0.06466(14) 0.1171(3) 0.2265(5) 0.0387(13) Uani d . 1 . . C
  H15 -0.0854 0.1319 0.1756 0.031(4) Uiso calc R 1 . . H
  C16 0.06736(14) 0.1789(3) -0.4593(4) 0.0413(13) Uani d . 1 . . C
  H16A 0.0871 0.2248 -0.4328 0.052(4) Uiso calc R 1 . . H
  H16B 0.0610 0.1916 -0.5337 0.052(4) Uiso calc R 1 . . H
  H16C 0.0798 0.1177 -0.4530 0.052(4) Uiso calc R 1 . . H
  N1 0.15341(11) -0.1090(2) 0.2679(3) 0.0311(9) Uani d . 1 . . N
  N2 0.18726(11) 0.0040(3) 0.0793(3) 0.0319(9) Uani d . 1 . . N
  H2N 0.2153 -0.0108 0.1008 0.031(4) Uiso d R 1 . . H
  N3 0.17285(11) 0.1462(2) 0.2605(3) 0.0316(9) Uani d . 1 . . N
  C100 0.14532(15) 0.1971(3) 0.3374(5) 0.0536(16) Uani d . 1 . . C
  H10A 0.1409 0.1594 0.4006 0.052(4) Uiso calc R 1 . . H
  H10B 0.1184 0.2102 0.3039 0.052(4) Uiso calc R 1 . . H
  H10C 0.1588 0.2548 0.3577 0.052(4) Uiso calc R 1 . . H
  C101 0.21368(13) 0.1252(3) 0.3172(4) 0.0368(12) Uani d . 1 . . C
  H10D 0.2287 0.1825 0.3309 0.052(4) Uiso calc R 1 . . H
  H10E 0.2309 0.0852 0.2726 0.052(4) Uiso calc R 1 . . H
  H10F 0.2078 0.0943 0.3844 0.052(4) Uiso calc R 1 . . H
  C102 0.12278(15) -0.1337(4) 0.3560(4) 0.0465(14) Uani d . 1 . . C
  H10G 0.0942 -0.1288 0.3292 0.052(4) Uiso calc R 1 . . H
  H10H 0.1265 -0.0916 0.4156 0.052(4) Uiso calc R 1 . . H
  H10I 0.1280 -0.1967 0.3795 0.052(4) Uiso calc R 1 . . H
  C103 0.19688(13) -0.1188(3) 0.3155(4) 0.0407(13) Uani d . 1 . . C
  H10J 0.2023 -0.1835 0.3312 0.052(4) Uiso calc R 1 . . H
  H10K 0.1986 -0.0829 0.3809 0.052(4) Uiso calc R 1 . . H
  H10L 0.2177 -0.0963 0.2649 0.052(4) Uiso calc R 1 . . H
  C104 0.14764(15) -0.1768(3) 0.1781(4) 0.0470(14) Uani d . 1 . . C
  H10M 0.1188 -0.1705 0.1511 0.049(4) Uiso calc R 1 . . H
  H10N 0.1504 -0.2394 0.2074 0.049(4) Uiso calc R 1 . . H
  C105 0.17818(16) -0.1678(3) 0.0822(4) 0.0468(14) Uani d . 1 . . C
  H10O 0.2070 -0.1725 0.1095 0.049(4) Uiso calc R 1 . . H
  H10P 0.1735 -0.2208 0.0346 0.049(4) Uiso calc R 1 . . H
  C106 0.17482(15) -0.0788(4) 0.0154(4) 0.0458(14) Uani d . 1 . . C
  H10Q 0.1931 -0.0839 -0.0474 0.049(4) Uiso calc R 1 . . H
  H10R 0.1458 -0.0713 -0.0097 0.049(4) Uiso calc R 1 . . H
  C107 0.19221(15) 0.0888(4) 0.0124(4) 0.0430(13) Uani d . 1 . . C
  H10S 0.1648 0.1058 -0.0181 0.049(4) Uiso calc R 1 . . H
  H10T 0.2114 0.0755 -0.0470 0.049(4) Uiso calc R 1 . . H
  C108 0.20950(15) 0.1707(4) 0.0776(4) 0.0483(15) Uani d . 1 . . C
  H10U 0.2361 0.1514 0.1105 0.049(4) Uiso calc R 1 . . H
  H10V 0.2159 0.2213 0.0280 0.049(4) Uiso calc R 1 . . H
  C109 0.18092(15) 0.2088(3) 0.1657(4) 0.0458(14) Uani d . 1 . . C
  H10W 0.1934 0.2665 0.1922 0.049(4) Uiso calc R 1 . . H
  H10$ 0.1537 0.2245 0.1335 0.049(4) Uiso calc R 1 . . H
  Cl1 0.31523(3) -0.00832(8) 0.14060(10) 0.0360(3) Uani d D 1 . . Cl
  O1A 0.34661(11) -0.0438(3) 0.0693(4) 0.0781(14) Uani d . 1 A . O
  O2A 0.2745(4) -0.0468(13) 0.1080(16) 0.078(5) Uani d PDU 0.55(5) A 1 O
  O3A 0.3144(5) 0.0898(10) 0.1393(15) 0.095(7) Uani d PDU 0.55(5) A 1 O
  O4A 0.3258(6) -0.0435(13) 0.2451(11) 0.107(7) Uani d PDU 0.55(5) A 1 O
  O2B 0.2781(5) -0.0605(14) 0.131(2) 0.098(8) Uani d PDU 0.45(5) A 2 O
  O3B 0.3078(7) 0.0851(12) 0.121(2) 0.106(9) Uani d PDU 0.45(5) A 2 O
  O4B 0.3320(5) -0.019(2) 0.2455(13) 0.131(10) Uani d PDU 0.45(5) A 2 O
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 0.0163(2) 0.0269(2) 0.0345(3) 0.0021(2) -0.0034(2) -0.0003(3)
  O1 0.0174(15) 0.0413(19) 0.0388(19) 0.0070(13) -0.0035(14) -0.0003(15)
  O2 0.0195(14) 0.0420(19) 0.0432(19) 0.0038(14) -0.0041(15) -0.0028(17)
  O3 0.0160(15) 0.0293(17) 0.050(2) 0.0027(13) -0.0076(15) -0.0020(16)
  O4 0.0270(16) 0.0356(18) 0.043(2) 0.0014(14) -0.0078(15) 0.0067(16)
  C1 0.017(2) 0.023(2) 0.043(3) -0.0017(18) -0.002(2) -0.007(2)
  C2 0.018(2) 0.020(2) 0.038(3) 0.0011(17) -0.0037(19) -0.0026(19)
  C3 0.021(2) 0.017(2) 0.044(3) 0.0015(17) 0.003(2) -0.007(2)
  C4 0.021(2) 0.017(2) 0.054(3) -0.0009(17) -0.002(2) -0.007(2)
  C5 0.018(2) 0.020(2) 0.046(3) -0.0008(18) -0.007(2) -0.004(2)
  C6 0.019(2) 0.020(2) 0.048(3) 0.0009(18) -0.012(2) -0.006(2)
  C7 0.019(2) 0.024(2) 0.053(3) 0.0012(18) -0.003(2) -0.001(2)
  C8 0.019(2) 0.028(2) 0.052(4) 0.0023(19) -0.008(2) 0.001(2)
  C9 0.030(2) 0.020(2) 0.047(3) -0.0021(18) -0.015(2) -0.001(2)
  C10 0.021(2) 0.025(2) 0.047(3) 0.0029(19) -0.007(2) -0.006(2)
  C11 0.023(2) 0.023(2) 0.048(3) 0.0010(19) -0.011(2) -0.003(2)
  C12 0.027(2) 0.027(2) 0.053(3) 0.002(2) -0.001(2) -0.004(2)
  C13 0.032(3) 0.031(3) 0.058(3) -0.002(2) 0.016(3) 0.000(3)
  C14 0.018(2) 0.027(2) 0.082(4) 0.004(2) 0.012(3) -0.002(3)
  C15 0.019(2) 0.029(2) 0.068(4) 0.001(2) -0.003(2) -0.003(3)
  C16 0.032(3) 0.042(3) 0.051(3) -0.001(2) -0.006(2) 0.002(3)
  N1 0.0226(18) 0.0291(19) 0.042(3) -0.0014(16) -0.0003(17) 0.0028(18)
  N2 0.0220(18) 0.042(2) 0.032(2) 0.0030(17) -0.0005(17) 0.0039(18)
  N3 0.0220(19) 0.0251(19) 0.048(3) 0.0008(16) -0.0042(18) -0.0014(19)
  C100 0.037(3) 0.041(3) 0.083(4) 0.003(2) 0.000(3) -0.028(3)
  C101 0.030(2) 0.037(3) 0.044(3) -0.002(2) -0.011(2) -0.005(2)
  C102 0.032(3) 0.047(3) 0.061(4) -0.004(2) 0.008(3) 0.022(3)
  C103 0.026(2) 0.038(3) 0.059(4) 0.005(2) -0.004(2) 0.012(3)
  C104 0.039(3) 0.033(3) 0.069(4) -0.005(2) -0.002(3) -0.009(3)
  C105 0.050(3) 0.040(3) 0.051(3) 0.005(3) -0.004(3) -0.016(3)
  C106 0.031(3) 0.065(4) 0.041(3) 0.008(3) 0.000(2) -0.019(3)
  C107 0.026(3) 0.069(4) 0.034(3) 0.002(3) -0.004(2) 0.013(3)
  C108 0.035(3) 0.055(3) 0.055(4) -0.008(3) -0.009(3) 0.034(3)
  C109 0.039(3) 0.029(2) 0.070(4) -0.004(2) -0.012(3) 0.012(3)
  Cl1 0.0247(5) 0.0389(7) 0.0443(7) 0.0020(5) 0.0044(5) 0.0021(6)
  O1A 0.041(2) 0.099(3) 0.094(3) 0.009(2) 0.019(2) -0.035(3)
  O2A 0.020(5) 0.054(8) 0.160(12) 0.008(5) -0.017(6) -0.042(10)
  O3A 0.030(6) 0.038(7) 0.218(17) 0.005(5) 0.004(8) -0.042(10)
  O4A 0.197(19) 0.076(11) 0.050(9) 0.013(8) -0.030(10) 0.006(6)
  O2B 0.018(7) 0.051(8) 0.226(19) 0.000(6) -0.007(9) 0.072(13)
  O3B 0.044(9) 0.048(11) 0.23(2) 0.002(7) -0.002(11) 0.072(13)
  O4B 0.060(10) 0.28(3) 0.052(11) -0.022(13) -0.002(7) 0.025(14)
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 . 1.992(3) yes
  Zn N3 . 2.115(3) yes
  Zn N1 . 2.148(4) yes
  Zn N2 . 2.151(3) yes
  Zn O2 . 2.154(3) yes
  O1 C1 . 1.332(5) yes
  O2 C2 . 1.279(5) yes
  O3 C4 . 1.346(6) no
  O3 C5 . 1.379(5) no
  O4 C9 . 1.376(6) no
  O4 C16 . 1.439(5) no
  C1 C5 . 1.387(6) no
  C1 C2 . 1.432(6) no
  C2 C3 . 1.461(5) no
  C3 C4 . 1.394(6) no
  C3 C12 . 1.396(7) no
  C4 C15 . 1.410(6) no
  C5 C6 . 1.447(6) no
  C6 C11 . 1.404(6) no
  C6 C7 . 1.418(6) no
  C7 C8 . 1.366(7) no
  C8 C9 . 1.385(6) no
  C9 C10 . 1.392(6) no
  C10 C11 . 1.392(6) no
  C12 C13 . 1.385(6) no
  C13 C14 . 1.405(7) no
  C14 C15 . 1.366(7) no
  N1 C104 . 1.486(6) no
  N1 C103 . 1.494(5) no
  N1 C102 . 1.496(6) no
  N2 C107 . 1.476(6) no
  N2 C106 . 1.476(6) no
  N3 C100 . 1.478(6) no
  N3 C101 . 1.493(5) no
  N3 C109 . 1.498(6) no
  C104 C105 . 1.531(7) no
  C105 C106 . 1.520(7) no
  C107 C108 . 1.522(7) no
  C108 C109 . 1.514(7) no
  Cl1 O3B . 1.378(15) no
  Cl1 O2B . 1.390(17) no
  Cl1 O3A . 1.403(14) no
  Cl1 O4B . 1.408(17) no
  Cl1 O1A . 1.417(4) no
  Cl1 O4A . 1.426(14) no
  Cl1 O2A . 1.452(13) no