#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008630.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_2008630
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  894
_journal_page_last  896
_publ_section_title
;
{4,4'-Dimethyl-6,6'-bis(1-morpholiniomethyl)-2,2'-[1,2-
ethanediylbis(nitrilomethylidene-N)]diphenolato-O,O'}copper(II) diperchlorate
monohydrate
;
loop_
_publ_author_name
  'S. Shanmuga Sundara Raj'
  'R. Thirumurugan'
  'G. Shanmugam'
  'Hoong-Kun Fun'
  'J. Manonmani'
  'M. Kandaswamy'
_chemical_formula_moiety  '[Cu C28 H38 N4 O4] , 2Cl O4 , H2O'
_chemical_formula_sum  'C28 H40 Cl2 Cu N4 O13'
_chemical_formula_weight  775.08
_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  8.9654(3)
_cell_length_b  9.6447(3)
_cell_length_c  20.0666(5)
_cell_angle_alpha  78.4750(10)
_cell_angle_beta  81.5180(10)
_cell_angle_gamma  83.7860(10)
_cell_volume  1675.99(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.536
_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
  Cu1  .61685(4)  .71116(4)  .653845(17)  .03813(11) Uani d . 1 . . Cu
  O1  .6712(3)  .8160(4) 1.02844(12)  .0665(8) Uani d . 1 . . O
  O2  .6035(2)  .8317(2)  .72000(10)  .0403(4) Uani d . 1 . . O
  O3  .5117(2)  .5733(2)  .72147(10)  .0412(5) Uani d . 1 . . O
  O4  -.0237(4)  .7998(3)  .81914(15)  .0740(9) Uani d . 1 . . O
  N1  .6190(3)  .8796(3)  .88714(12)  .0394(5) Uani d . 1 . . N
  H1A  .6682  .8037  .8704  .047 Uiso calc R 1 . . H
  N2  .7245(3)  .8425(3)  .58278(12)  .0459(6) Uani d . 1 . . N
  N3  .6667(3)  .5840(3)  .58831(13)  .0476(6) Uani d . 1 . . N
  N4  .2248(3)  .5923(3)  .80227(12)  .0389(5) Uani d . 1 . . N
  H4A  .2893  .6438  .7698  .047 Uiso calc R 1 . . H
  C1  .6710(3)  .9498(3)  .71279(14)  .0353(5) Uani d . 1 . . C
  C2  .6504(3) 1.0258(3)  .76752(14)  .0374(6) Uani d . 1 . . C
  C3  .7221(4) 1.1491(3)  .76186(16)  .0438(7) Uani d . 1 . . C
  H3A  .7041 1.1977  .7983  .053 Uiso calc R 1 . . H
  C4  .8200(4) 1.2035(3)  .70391(17)  .0445(7) Uani d . 1 . . C
  C5  .8373(4) 1.1321(3)  .65007(17)  .0434(6) Uani d . 1 . . C
  H5A  .9002 1.1667  .6104  .052 Uiso calc R 1 . . H
  C6  .7640(3) 1.0091(3)  .65219(14)  .0375(6) Uani d . 1 . . C
  C7  .8980(5) 1.3360(4)  .7015(2)  .0623(10) Uani d . 1 . . C
  H7A  .9605 1.3581  .6582  .094 Uiso calc R 1 . . H
  H7B  .9596 1.3204  .7380  .094 Uiso calc R 1 . . H
  H7C  .8233 1.4136  .7067  .094 Uiso calc R 1 . . H
  C8  .5440(3)  .9760(4)  .83071(15)  .0423(6) Uani d . 1 . . C
  H8A  .4670  .9263  .8183  .051 Uiso calc R 1 . . H
  H8B  .4938 1.0583  .8481  .051 Uiso calc R 1 . . H
  C9  .5013(4)  .8270(5)  .94496(17)  .0574(9) Uani d . 1 . . C
  H9A  .4348  .7711  .9292  .069 Uiso calc R 1 . . H
  H9B  .4407  .9072  .9602  .069 Uiso calc R 1 . . H
  C10  .5739(5)  .7371(5) 1.0044(2)  .0684(11) Uani d . 1 . . C
  H10A  .4958  .7040 1.0413  .082 Uiso calc R 1 . . H
  H10B  .6310  .6546  .9897  .082 Uiso calc R 1 . . H
  C11  .7914(4)  .8567(5)  .97530(18)  .0591(9) Uani d . 1 . . C
  H11A  .8460  .7724  .9615  .071 Uiso calc R 1 . . H
  H11B  .8615  .9065  .9925  .071 Uiso calc R 1 . . H
  C12  .7310(3)  .9519(4)  .91369(15)  .0432(6) Uani d . 1 . . C
  H12A  .6830 1.0394  .9267  .052 Uiso calc R 1 . . H
  H12B  .8142  .9758  .8778  .052 Uiso calc R 1 . . H
  C13  .7841(4)  .9522(3)  .59017(15)  .0424(6) Uani d . 1 . . C
  H13A  .8452  .9986  .5526  .051 Uiso calc R 1 . . H
  C14  .7478(5)  .7976(4)  .51609(16)  .0621(10) Uani d . 1 . . C
  H14A  .8338  .8407  .4874  .074 Uiso calc R 1 . . H
  H14B  .6589  .8262  .4928  .074 Uiso calc R 1 . . H
  C15  .7761(5)  .6395(4)  .52982(19)  .0636(10) Uani d . 1 . . C
  H15A  .7632  .6019  .4898  .076 Uiso calc R 1 . . H
  H15B  .8785  .6122  .5404  .076 Uiso calc R 1 . . H
  C16  .6104(4)  .4661(4)  .59172(17)  .0468(7) Uani d . 1 . . C
  H16A  .6393  .4185  .5553  .056 Uiso calc R 1 . . H
  C17  .5059(3)  .4019(3)  .64774(16)  .0406(6) Uani d . 1 . . C
  C18  .4459(4)  .2778(3)  .64038(17)  .0458(7) Uani d . 1 . . C
  H18A  .4777  .2415  .6006  .055 Uiso calc R 1 . . H
  C19  .3417(4)  .2076(3)  .68973(18)  .0480(7) Uani d . 1 . . C
  C20  .2973(4)  .2637(3)  .74858(17)  .0453(7) Uani d . 1 . . C
  H20A  .2261  .2192  .7823  .054 Uiso calc R 1 . . H
  C21  .3556(3)  .3844(3)  .75884(15)  .0386(6) Uani d . 1 . . C
  C22  .4621(3)  .4571(3)  .70853(14)  .0368(6) Uani d . 1 . . C
  C23  .2793(5)  .0755(4)  .6797(2)  .0648(10) Uani d . 1 . . C
  H23A  .3232  .0531  .6361  .097 Uiso calc R 1 . . H
  H23B  .1714  .0912  .6809  .097 Uiso calc R 1 . . H
  H23C  .3034  -.0020  .7156  .097 Uiso calc R 1 . . H
  C24  .3012(4)  .4455(3)  .82151(15)  .0433(6) Uani d . 1 . . C
  H24A  .3861  .4502  .8456  .052 Uiso calc R 1 . . H
  H24B  .2305  .3848  .8519  .052 Uiso calc R 1 . . H
  C25  .0815(4)  .5913(4)  .77265(17)  .0466(7) Uani d . 1 . . C
  H25A  .0136  .5302  .8047  .056 Uiso calc R 1 . . H
  H25B  .1036  .5540  .7305  .056 Uiso calc R 1 . . H
  C26  .0062(6)  .7401(5)  .7581(2)  .0684(12) Uani d . 1 . . C
  H26A  .0714  .7993  .7236  .082 Uiso calc R 1 . . H
  H26B  -.0880  .7381  .7401  .082 Uiso calc R 1 . . H
  C27  .1149(5)  .8088(4)  .8435(2)  .0684(11) Uani d . 1 . . C
  H27A  .0955  .8548  .8830  .082 Uiso calc R 1 . . H
  H27B  .1798  .8662  .8080  .082 Uiso calc R 1 . . H
  C28  .1932(4)  .6649(4)  .86286(18)  .0524(8) Uani d . 1 . . C
  H28A  .1301  .6086  .8996  .063 Uiso calc R 1 . . H
  H28B  .2875  .6734  .8794  .063 Uiso calc R 1 . . H
  Cl1  .87383(12)  .30116(12)  .93208(5)  .0667(3) Uani d . 1 . . Cl
  O5  .8303(4)  .2029(4)  .99126(16)  .0815(10) Uani d . 1 . . O
  O6  .7562(4)  .3387(4)  .88955(19)  .0891(10) Uani d . 1 . . O
  O7  .9445(7)  .4095(6)  .9428(3)  .156(2) Uani d . 1 . . O
  O8  .9925(5)  .2218(7)  .8921(2)  .144(2) Uani d . 1 . . O
  Cl2  .23434(12)  .75041(11)  .57685(5)  .0636(3) Uani d . 1 . . Cl
  O9  .3064(5)  .7480(4)  .63645(19)  .0997(12) Uani d . 1 . . O
  O10  .1204(4)  .8619(5)  .5737(2)  .1070(14) Uani d . 1 . . O
  O11  .3449(5)  .7720(6)  .5188(2)  .1332(19) Uani d . 1 . . O
  O12  .1772(8)  .6187(6)  .5867(4)  .177(3) Uani d . 1 . . O
  O1W  .6275(4)  .6201(3)  .84592(14)  .0744(9) Uani d . 1 . . O
  H1W1  .6149  .6271  .7998  .112 Uiso d R 1 . . H
  H2W1  .6745  .5281  .8586  .112 Uiso d 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
  Cu1  .0458(2)  .0414(2)  .02789(16)  -.00731(14)  -.00019(13)  -.00947(13)
  O1  .0639(16)  .098(2)  .0343(12)  -.0123(15)  -.0064(11)  -.0023(13)
  O2  .0485(11)  .0426(11)  .0314(9)  -.0112(9)  .0004(8)  -.0105(8)
  O3  .0502(12)  .0421(11)  .0333(9)  -.0084(9)  -.0009(8)  -.0125(8)
  O4  .086(2)  .0763(19)  .0564(16)  .0279(16)  -.0034(15)  -.0264(14)
  N1  .0429(13)  .0447(13)  .0318(11)  -.0057(10)  -.0002(9)  -.0126(10)
  N2  .0589(16)  .0512(15)  .0281(11)  -.0139(12)  .0035(10)  -.0103(10)
  N3  .0525(15)  .0543(16)  .0369(13)  -.0100(12)  .0059(11)  -.0164(11)
  N4  .0401(12)  .0404(13)  .0356(11)  -.0113(10)  .0049(9)  -.0087(10)
  C1  .0362(13)  .0387(14)  .0320(12)  -.0012(11)  -.0086(10)  -.0069(10)
  C2  .0363(14)  .0439(15)  .0337(13)  -.0005(11)  -.0077(10)  -.0102(11)
  C3  .0503(17)  .0436(16)  .0412(15)  .0004(13)  -.0149(13)  -.0125(12)
  C4  .0466(17)  .0390(15)  .0512(17)  -.0068(13)  -.0166(13)  -.0067(13)
  C5  .0420(15)  .0440(16)  .0432(15)  -.0086(12)  -.0078(12)  -.0015(12)
  C6  .0379(14)  .0401(14)  .0341(13)  -.0037(11)  -.0045(10)  -.0061(11)
  C7  .073(3)  .049(2)  .071(2)  -.0220(18)  -.022(2)  -.0071(18)
  C8  .0405(15)  .0562(18)  .0347(13)  -.0003(13)  -.0077(11)  -.0189(13)
  C9  .0517(19)  .082(3)  .0404(16)  -.0280(18)  .0026(14)  -.0108(17)
  C10  .075(3)  .080(3)  .0439(19)  -.020(2)  .0025(18)  .0026(18)
  C11  .0463(18)  .081(3)  .0453(18)  -.0036(18)  -.0106(14)  .0006(17)
  C12  .0390(15)  .0545(18)  .0385(14)  -.0065(13)  -.0070(12)  -.0116(13)
  C13  .0466(16)  .0480(17)  .0303(12)  -.0076(13)  .0003(11)  -.0039(11)
  C14  .084(3)  .075(3)  .0287(14)  -.028(2)  .0102(15)  -.0153(15)
  C15  .077(3)  .073(3)  .0434(17)  -.023(2)  .0198(17)  -.0269(17)
  C16  .0526(18)  .0484(17)  .0424(15)  -.0041(14)  -.0017(13)  -.0191(13)
  C17  .0426(15)  .0406(15)  .0405(14)  -.0005(12)  -.0065(12)  -.0134(12)
  C18  .0541(18)  .0409(16)  .0451(16)  .0007(13)  -.0128(14)  -.0120(13)
  C19  .0545(18)  .0373(15)  .0544(18)  -.0033(13)  -.0192(15)  -.0049(13)
  C20  .0472(17)  .0377(15)  .0493(17)  -.0041(13)  -.0106(13)  -.0007(13)
  C21  .0392(14)  .0362(14)  .0386(14)  -.0007(11)  -.0056(11)  -.0033(11)
  C22  .0378(14)  .0370(14)  .0362(13)  -.0008(11)  -.0063(11)  -.0080(11)
  C23  .085(3)  .0449(19)  .071(2)  -.0176(19)  -.019(2)  -.0118(17)
  C24  .0442(16)  .0474(17)  .0363(14)  -.0058(13)  -.0034(12)  -.0033(12)
  C25  .0509(18)  .0509(18)  .0394(15)  -.0004(14)  -.0075(13)  -.0124(13)
  C26  .089(3)  .067(2)  .0461(19)  .029(2)  -.0149(19)  -.0173(17)
  C27  .089(3)  .058(2)  .059(2)  -.012(2)  .013(2)  -.0262(19)
  C28  .0498(18)  .068(2)  .0461(17)  -.0128(16)  -.0009(14)  -.0271(16)
  Cl1  .0654(6)  .0823(7)  .0526(5)  -.0379(5)  -.0150(4)  .0091(5)
  O5  .075(2)  .099(2)  .0624(18)  -.0337(18)  -.0029(15)  .0143(17)
  O6  .105(3)  .082(2)  .088(2)  .0008(19)  -.044(2)  -.0155(18)
  O7  .237(6)  .138(4)  .117(4)  -.130(4)  -.056(4)  .005(3)
  O8  .089(3)  .229(6)  .095(3)  .011(3)  .020(2)  -.025(4)
  Cl2  .0732(6)  .0647(6)  .0515(5)  .0088(5)  -.0073(4)  -.0161(4)
  O9  .117(3)  .108(3)  .078(2)  .018(2)  -.036(2)  -.024(2)
  O10  .082(2)  .124(3)  .088(3)  .038(2)  .0008(19)  .010(2)
  O11  .104(3)  .200(5)  .079(3)  .023(3)  .023(2)  -.032(3)
  O12  .217(6)  .117(4)  .226(7)  -.055(4)  -.061(5)  -.058(4)
  O1W  .118(3)  .0588(16)  .0541(16)  .0002(16)  -.0355(16)  -.0143(13)
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
  Cu1 O2 . 1.915(2) y
  Cu1 O3 . 1.916(2) y
  Cu1 N2 . 1.925(3) y
  Cu1 N3 . 1.946(3) y
  O1 C10 . 1.410(5) ?
  O1 C11 . 1.427(4) ?
  O2 C1 . 1.320(3) ?
  O3 C22 . 1.335(3) ?
  O4 C27 . 1.418(6) ?
  O4 C26 . 1.433(5) ?
  N1 C9 . 1.495(4) ?
  N1 C12 . 1.496(4) ?
  N1 C8 . 1.506(4) ?
  N2 C13 . 1.278(4) ?
  N2 C14 . 1.467(4) ?
  N3 C16 . 1.278(4) ?
  N3 C15 . 1.466(4) ?
  N4 C25 . 1.495(4) ?
  N4 C28 . 1.498(4) ?
  N4 C24 . 1.507(4) ?
  C1 C2 . 1.417(4) ?
  C1 C6 . 1.424(4) ?
  C2 C3 . 1.390(4) ?
  C2 C8 . 1.499(4) ?
  C3 C4 . 1.397(5) ?
  C4 C5 . 1.375(5) ?
  C4 C7 . 1.510(5) ?
  C5 C6 . 1.407(4) ?
  C6 C13 . 1.438(4) ?
  C9 C10 . 1.514(6) ?
  C11 C12 . 1.517(5) ?
  C14 C15 . 1.495(6) ?
  C16 C17 . 1.436(4) ?
  C17 C18 . 1.406(4) ?
  C17 C22 . 1.414(4) ?
  C18 C19 . 1.381(5) ?
  C19 C20 . 1.384(5) ?
  C19 C23 . 1.506(5) ?
  C20 C21 . 1.390(4) ?
  C21 C22 . 1.414(4) ?
  C21 C24 . 1.490(4) ?
  C25 C26 . 1.510(5) ?
  C27 C28 . 1.491(6) ?
  Cl1 O7 . 1.346(4) y
  Cl1 O5 . 1.398(3) y
  Cl1 O6 . 1.425(3) y
  Cl1 O8 . 1.476(5) y
  Cl2 O12 . 1.388(5) y
  Cl2 O10 . 1.399(4) y
  Cl2 O11 . 1.411(4) y
  Cl2 O9 . 1.436(4) y