#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014601.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_2014601
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m147
_journal_page_last  m150
_publ_section_title
;
Tris(2,2'-bisoxazoline-\k^2^N,N')copper(II) diperchlorate and
tris(2,2'-bisoxazoline-\k^2^N,N')nickel(II) diperchlorate
;
loop_
_publ_author_name
  "L\"u, Zheng-Liang"
  'Liu, Zhi-Liang'
  'Zhang, De-Qing'
_chemical_name_common
;
Tris(2,2'-bisoxazoline-k^2^N,N')copper(II) diperchlorate
;
_chemical_formula_moiety  'C18 H24 Cu N6 O6 2+ , 2Cl O4 -'
_chemical_formula_sum  'C18 H24 Cl2 Cu N6 O14'
_chemical_formula_iupac  '[Cu (C6 H8 N2 O2)3] (Cl O4)2'
_chemical_formula_weight  682.87
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  9.3766(19)
_cell_length_b  17.734(4)
_cell_length_c  16.350(3)
_cell_angle_alpha  90.00
_cell_angle_beta  98.54(3)
_cell_angle_gamma  90.00
_cell_volume  2688.7(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.687
_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
  Cu 0.34984(5) 0.11920(3) 0.24188(3) 0.04296(16) Uani d . 1 . . Cu
  O1 0.0648(3) 0.16522(19) 0.39957(19) 0.0746(10) Uani d . 1 . . O
  O2 -0.0468(3) 0.21241(17) 0.23332(19) 0.0605(8) Uani d . 1 . . O
  O3 0.5435(3) 0.21256(19) 0.05641(19) 0.0636(9) Uani d . 1 . . O
  O4 0.6565(3) 0.29840(18) 0.1906(2) 0.0649(9) Uani d . 1 . . O
  O5 0.4107(3) -0.12169(18) 0.2177(2) 0.0668(9) Uani d . 1 . . O
  O6 0.6396(3) -0.04954(17) 0.31838(19) 0.0607(9) Uani d . 1 . . O
  N1 0.2623(4) 0.1275(2) 0.3489(2) 0.0480(9) Uani d . 1 . . N
  N2 0.1576(3) 0.1674(2) 0.1977(2) 0.0477(9) Uani d . 1 . . N
  N3 0.4229(3) 0.14216(19) 0.13609(18) 0.0408(8) Uani d . 1 . . N
  N4 0.5201(3) 0.23477(19) 0.2704(2) 0.0471(9) Uani d . 1 . . N
  N5 0.2936(4) -0.01005(19) 0.2046(2) 0.0491(9) Uani d . 1 . . N
  N6 0.5239(3) 0.0611(2) 0.29325(19) 0.0444(9) Uani d . 1 . . N
  C1 0.1381(5) 0.1558(2) 0.3373(3) 0.0480(11) Uani d . 1 . . C
  C2 0.2970(5) 0.1109(3) 0.4374(2) 0.0622(13) Uani d . 1 . . C
  H2A 0.3746 0.1427 0.4636 0.075 Uiso calc R 1 . . H
  H2B 0.3240 0.0584 0.4467 0.075 Uiso calc R 1 . . H
  C3 0.1548(5) 0.1285(3) 0.4697(3) 0.0808(16) Uani d . 1 . . C
  H3A 0.1096 0.0827 0.4855 0.097 Uiso calc R 1 . . H
  H3B 0.1712 0.1620 0.5170 0.097 Uiso calc R 1 . . H
  C4 0.0787(4) 0.1799(2) 0.2531(3) 0.0461(11) Uani d . 1 . . C
  C5 0.0748(4) 0.1926(3) 0.1179(3) 0.0618(13) Uani d . 1 . . C
  H5A 0.0445 0.1501 0.0822 0.074 Uiso calc R 1 . . H
  H5B 0.1308 0.2270 0.0893 0.074 Uiso calc R 1 . . H
  C6 -0.0539(5) 0.2321(3) 0.1457(3) 0.0665(14) Uani d . 1 . . C
  H6A -0.0473 0.2863 0.1389 0.080 Uiso calc R 1 . . H
  H6B -0.1435 0.2145 0.1141 0.080 Uiso calc R 1 . . H
  C7 0.5053(4) 0.1977(2) 0.1299(3) 0.0443(10) Uani d . 1 . . C
  C8 0.3910(4) 0.1070(3) 0.0549(2) 0.0602(13) Uani d . 1 . . C
  H8A 0.2878 0.1042 0.0367 0.072 Uiso calc R 1 . . H
  H8B 0.4316 0.0567 0.0552 0.072 Uiso calc R 1 . . H
  C9 0.4637(5) 0.1604(3) -0.0001(3) 0.0830(17) Uani d . 1 . . C
  H9A 0.5277 0.1328 -0.0308 0.100 Uiso calc R 1 . . H
  H9B 0.3923 0.1866 -0.0389 0.100 Uiso calc R 1 . . H
  C10 0.5596(4) 0.2452(2) 0.2012(3) 0.0455(11) Uani d . 1 . . C
  C11 0.6050(5) 0.2886(3) 0.3261(3) 0.0622(13) Uani d . 1 . . C
  H11A 0.6732 0.2624 0.3668 0.075 Uiso calc R 1 . . H
  H11B 0.5426 0.3194 0.3547 0.075 Uiso calc R 1 . . H
  C12 0.6829(5) 0.3365(3) 0.2700(3) 0.0827(17) Uani d . 1 . . C
  H12A 0.6445 0.3873 0.2658 0.099 Uiso calc R 1 . . H
  H12B 0.7854 0.3388 0.2905 0.099 Uiso calc R 1 . . H
  C13 0.4040(5) -0.0477(2) 0.2336(3) 0.0496(11) Uani d . 1 . . C
  C14 0.1938(5) -0.0632(3) 0.1599(3) 0.0668(14) Uani d . 1 . . C
  H14A 0.1711 -0.0489 0.1021 0.080 Uiso calc R 1 . . H
  H14B 0.1050 -0.0655 0.1836 0.080 Uiso calc R 1 . . H
  C15 0.2727(5) -0.1394(3) 0.1687(3) 0.0665(14) Uani d . 1 . . C
  H15A 0.2199 -0.1759 0.1968 0.080 Uiso calc R 1 . . H
  H15B 0.2855 -0.1594 0.1150 0.080 Uiso calc R 1 . . H
  C16 0.5262(4) -0.0102(3) 0.2842(2) 0.0449(11) Uani d . 1 . . C
  C17 0.6641(5) 0.0818(3) 0.3412(3) 0.0633(13) Uani d . 1 . . C
  H17A 0.6515 0.1098 0.3906 0.076 Uiso calc R 1 . . H
  H17B 0.7209 0.1118 0.3083 0.076 Uiso calc R 1 . . H
  C18 0.7348(5) 0.0056(3) 0.3631(3) 0.0752(16) Uani d . 1 . . C
  H18A 0.8297 0.0035 0.3463 0.090 Uiso calc R 1 . . H
  H18B 0.7446 -0.0033 0.4222 0.090 Uiso calc R 1 . . H
  Cl1 0.22425(15) -0.11517(9) 0.42087(8) 0.0770(4) Uani d . 1 . . Cl
  O7 0.2245(7) -0.1710(3) 0.4804(3) 0.174(2) Uani d . 1 . . O
  O8 0.1318(5) -0.0601(3) 0.4402(4) 0.182(3) Uani d . 1 . . O
  O9 0.1850(5) -0.1498(3) 0.3460(2) 0.1315(18) Uani d . 1 . . O
  O10 0.3622(4) -0.0838(2) 0.4265(2) 0.1041(13) Uani d . 1 . . O
  Cl2 0.21048(14) -0.02020(8) -0.11150(8) 0.0697(4) Uani d . 1 . . Cl
  O11 0.2340(5) -0.0774(3) -0.0527(3) 0.1433(18) Uani d . 1 . . O
  O12 0.1253(5) -0.0420(2) -0.1853(2) 0.1221(16) Uani d . 1 . . O
  O13 0.1366(4) 0.0390(3) -0.0782(3) 0.1281(17) Uani d . 1 . . O
  O14 0.3418(4) 0.0115(3) -0.1246(2) 0.1238(16) Uani d . 1 . . 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
  Cu 0.0413(3) 0.0455(3) 0.0436(3) 0.0061(3) 0.0112(2) 0.0068(3)
  O1 0.082(2) 0.084(3) 0.067(2) 0.032(2) 0.0426(18) 0.011(2)
  O2 0.0498(18) 0.061(2) 0.073(2) 0.0176(16) 0.0159(15) 0.0046(18)
  O3 0.066(2) 0.078(2) 0.049(2) -0.0056(18) 0.0184(16) 0.0170(19)
  O4 0.0563(19) 0.052(2) 0.091(2) -0.0177(17) 0.0254(17) -0.0034(19)
  O5 0.0557(18) 0.046(2) 0.102(2) 0.0009(18) 0.0210(17) -0.005(2)
  O6 0.0502(18) 0.054(2) 0.077(2) 0.0177(17) 0.0036(16) 0.0147(18)
  N1 0.056(2) 0.044(2) 0.048(2) 0.0069(19) 0.0169(16) 0.0055(18)
  N2 0.0428(19) 0.048(2) 0.054(2) 0.0075(17) 0.0113(17) 0.0050(19)
  N3 0.0386(18) 0.047(2) 0.036(2) -0.0035(17) 0.0044(14) 0.0035(17)
  N4 0.046(2) 0.040(2) 0.055(2) -0.0031(17) 0.0057(18) 0.0045(19)
  N5 0.044(2) 0.040(2) 0.064(2) 0.0000(19) 0.0088(17) 0.0064(19)
  N6 0.048(2) 0.045(2) 0.041(2) -0.0009(18) 0.0078(16) 0.0005(18)
  C1 0.062(3) 0.036(3) 0.050(3) 0.007(2) 0.018(2) 0.004(2)
  C2 0.082(3) 0.060(3) 0.047(3) 0.011(3) 0.014(2) 0.000(3)
  C3 0.100(4) 0.093(4) 0.055(3) 0.034(4) 0.031(3) 0.012(3)
  C4 0.039(2) 0.036(2) 0.066(3) 0.007(2) 0.016(2) -0.001(2)
  C5 0.047(2) 0.078(4) 0.061(3) 0.008(3) 0.009(2) 0.011(3)
  C6 0.055(3) 0.068(4) 0.074(4) 0.017(3) -0.001(2) 0.001(3)
  C7 0.037(2) 0.047(3) 0.050(3) 0.006(2) 0.011(2) 0.009(2)
  C8 0.052(3) 0.082(4) 0.046(3) 0.004(3) 0.004(2) -0.004(3)
  C9 0.089(4) 0.117(5) 0.045(3) 0.003(4) 0.017(3) 0.015(3)
  C10 0.039(2) 0.038(3) 0.059(3) 0.001(2) 0.008(2) 0.012(2)
  C11 0.064(3) 0.046(3) 0.075(3) -0.006(3) 0.005(3) -0.004(3)
  C12 0.077(4) 0.066(4) 0.111(5) -0.025(3) 0.033(3) -0.025(4)
  C13 0.053(3) 0.037(3) 0.063(3) 0.004(2) 0.022(2) 0.007(2)
  C14 0.055(3) 0.061(3) 0.086(4) -0.010(3) 0.013(3) 0.001(3)
  C15 0.068(3) 0.049(3) 0.087(4) -0.009(3) 0.026(3) -0.010(3)
  C16 0.044(3) 0.048(3) 0.046(3) 0.003(2) 0.016(2) 0.008(2)
  C17 0.059(3) 0.066(3) 0.059(3) 0.008(3) -0.011(2) 0.001(3)
  C18 0.061(3) 0.086(4) 0.071(3) 0.018(3) -0.013(3) 0.006(3)
  Cl1 0.0924(10) 0.0773(10) 0.0661(9) -0.0303(9) 0.0271(7) -0.0259(8)
  O7 0.299(7) 0.133(5) 0.104(4) -0.074(5) 0.072(4) -0.001(4)
  O8 0.120(4) 0.133(5) 0.309(8) -0.009(3) 0.082(4) -0.107(5)
  O9 0.136(3) 0.167(5) 0.092(3) -0.062(3) 0.018(3) -0.051(3)
  O10 0.070(2) 0.117(3) 0.124(3) -0.026(2) 0.009(2) -0.025(3)
  Cl2 0.0722(9) 0.0699(9) 0.0668(9) 0.0064(8) 0.0089(7) 0.0050(8)
  O11 0.180(5) 0.115(4) 0.129(4) -0.013(4) 0.004(3) 0.055(3)
  O12 0.169(4) 0.107(4) 0.084(3) -0.030(3) 0.000(3) -0.027(3)
  O13 0.088(3) 0.153(4) 0.135(4) 0.043(3) -0.011(3) -0.051(3)
  O14 0.080(3) 0.180(5) 0.116(3) -0.002(3) 0.032(2) 0.031(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
  Cu N1 . 2.045(3) yes
  Cu N2 . 2.028(3) yes
  Cu N3 . 1.995(3) yes
  Cu N4 . 2.597(3) yes
  Cu N5 . 2.410(4) yes
  Cu N6 . 2.006(3) yes
  O1 C1 . 1.321(5) ?
  O1 C3 . 1.470(5) ?
  O2 C4 . 1.308(4) ?
  O2 C6 . 1.467(5) ?
  O3 C7 . 1.330(4) ?
  O3 C9 . 1.436(6) ?
  O4 C10 . 1.339(4) ?
  O4 C12 . 1.451(5) ?
  O5 C13 . 1.342(5) ?
  O5 C15 . 1.452(5) ?
  O6 C16 . 1.324(5) ?
  O6 C18 . 1.448(5) ?
  N1 C1 . 1.256(5) ?
  N1 C2 . 1.465(5) ?
  N2 C4 . 1.270(5) ?
  N2 C5 . 1.485(5) ?
  N3 C7 . 1.265(5) ?
  N3 C8 . 1.457(5) ?
  N4 C10 . 1.255(5) ?
  N4 C11 . 1.469(5) ?
  N5 C13 . 1.262(5) ?
  N5 C14 . 1.448(5) ?
  N6 C16 . 1.273(5) ?
  N6 C17 . 1.474(5) ?
  C1 C4 . 1.470(6) ?
  C2 C3 . 1.537(6) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C5 C6 . 1.522(6) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C10 . 1.466(6) ?
  C8 C9 . 1.534(6) ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C11 C12 . 1.515(6) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C16 . 1.469(6) ?
  C14 C15 . 1.537(6) ?
  C14 H14A . 0.9700 ?
  C14 H14B . 0.9700 ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C17 C18 . 1.525(6) ?
  C17 H17A . 0.9700 ?
  C17 H17B . 0.9700 ?
  C18 H18A . 0.9700 ?
  C18 H18B . 0.9700 ?
  Cl1 O9 . 1.370(4) ?
  Cl1 O8 . 1.374(5) ?
  Cl1 O7 . 1.389(5) ?
  Cl1 O10 . 1.398(4) ?
  Cl2 O11 . 1.393(4) ?
  Cl2 O12 . 1.399(4) ?
  Cl2 O14 . 1.399(4) ?
  Cl2 O13 . 1.410(4) ?