#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008136.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_2008136
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  176
_journal_page_last  178
_publ_section_title
;
trans-Diaquabis(nicotinamide-N)bis(salicylato-O)copper(II)
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
loop_
_publ_author_name
  'Petrov\<ci\<c, Nina'
  'Kozlev\<car, Bojan'
  'Goli\<c, Ljubo'
  'Leban, Ivan'
  '\<Segedin, Primo\<z'
_chemical_formula_moiety  '[Cu(C7 H5 O3 )2 (C6 H6 N2 O)2 (H2O)2 ]'
_chemical_formula_sum  'C26 H26 Cu N4 O10'
_chemical_formula_weight  618.05
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.4420(10)
_cell_length_b  18.2900(10)
_cell_length_c  10.2840(10)
_cell_angle_alpha  90.00
_cell_angle_beta  104.740(10)
_cell_angle_gamma  90.00
_cell_volume  1353.7(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.516
_exptl_crystal_density_meas  1.52(5)
_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 0.66626(5) 0.330390(18) 0.24002(3) 0.04049(10) Uani d . 1 . . Cu
  OW1 0.3438(4) 0.3035(2) 0.1765(3) 0.0711(8) Uani d D 1 . . O
  H1 0.308(6) 0.279(2) 0.117(4) 0.060(12) Uiso d D 1 . . H
  H2 0.263(6) 0.335(3) 0.162(5) 0.095(18) Uiso d D 1 . . H
  OW2 1.0597(5) 0.3632(2) 0.3104(3) 0.0745(7) Uani d D 1 . . O
  H3 1.019(6) 0.403(2) 0.348(4) 0.073(13) Uiso d D 1 . . H
  H4 1.140(6) 0.355(3) 0.379(4) 0.081(15) Uiso d D 1 . . H
  O11 0.7600(3) 0.23871(11) 0.1822(2) 0.0433(4) Uani d . 1 . . O
  O21 0.5046(3) 0.19895(14) 0.0364(3) 0.0610(6) Uani d . 1 . . O
  O31 0.5258(4) 0.08810(17) -0.1125(3) 0.0829(8) Uani d . 1 . . O
  H31 0.4748 0.1212 -0.0816 0.124 Uiso calc R 1 . . H
  C11 0.6765(4) 0.19778(14) 0.0880(3) 0.0391(6) Uani d . 1 . . C
  C21 0.7931(4) 0.14524(14) 0.0306(3) 0.0381(6) Uani d . 1 . . C
  C31 0.7092(4) 0.09403(16) -0.0657(3) 0.0453(6) Uani d . 1 . . C
  C41 0.8200(6) 0.04799(19) -0.1226(3) 0.0597(9) Uani d . 1 . . C
  H41 0.7644 0.0136 -0.1869 0.090 Uiso calc R 1 . . H
  C51 1.0076(6) 0.0537(2) -0.0839(4) 0.0720(11) Uani d . 1 . . C
  H51 1.0800 0.0231 -0.1220 0.108 Uiso calc R 1 . . H
  C61 1.0932(6) 0.1048(2) 0.0124(5) 0.0756(12) Uani d . 1 . . C
  H61 1.2220 0.1085 0.0380 0.113 Uiso calc R 1 . . H
  C71 0.9844(5) 0.1505(2) 0.0703(4) 0.0553(8) Uani d . 1 . . C
  H71 1.0407 0.1844 0.1353 0.083 Uiso calc R 1 . . H
  O12 0.5893(3) 0.42320(11) 0.3082(2) 0.0468(5) Uani d . 1 . . O
  O22 0.8598(4) 0.48171(17) 0.3576(3) 0.0785(8) Uani d . 1 . . O
  O32 0.8947(5) 0.5988(2) 0.4981(5) 0.1163(14) Uani d . 1 . . O
  H32 0.9323 0.5637 0.4630 0.174 Uiso calc R 1 . . H
  C12 0.6939(4) 0.47260(15) 0.3656(3) 0.0430(6) Uani d . 1 . . C
  C22 0.6204(4) 0.52354(15) 0.4542(3) 0.0412(6) Uani d . 1 . . C
  C32 0.7254(6) 0.5829(2) 0.5183(4) 0.0693(10) Uani d . 1 . . C
  C42 0.6545(10) 0.6262(2) 0.6049(5) 0.0994(19) Uani d . 1 . . C
  H42 0.7243 0.6654 0.6483 0.149 Uiso calc R 1 . . H
  C52 0.4893(10) 0.6127(3) 0.6270(4) 0.099(2) Uani d . 1 . . C
  H52 0.4459 0.6424 0.6858 0.148 Uiso calc R 1 . . H
  C62 0.3814(6) 0.5554(3) 0.5639(4) 0.0759(13) Uani d . 1 . . C
  H62 0.2657 0.5468 0.5796 0.114 Uiso calc R 1 . . H
  C72 0.4456(4) 0.51106(18) 0.4775(3) 0.0489(7) Uani d . 1 . . C
  H72 0.3725 0.4726 0.4343 0.073 Uiso calc R 1 . . H
  O41 0.2560(3) 0.34013(17) 0.5888(2) 0.0613(7) Uani d . 1 . . O
  N11 0.6874(3) 0.28797(12) 0.4246(2) 0.0361(4) Uani d . 1 . . N
  N21 0.3581(5) 0.2709(2) 0.7714(3) 0.0649(9) Uani d . 1 . . N
  H211 0.253(7) 0.299(3) 0.808(5) 0.091(14) Uiso d . 1 . . H
  H212 0.453(5) 0.2528(19) 0.815(4) 0.042(9) Uiso d . 1 . . H
  C81 0.5487(4) 0.30299(15) 0.4822(3) 0.0371(5) Uani d . 1 . . C
  H81 0.4535 0.3335 0.4366 0.056 Uiso calc R 1 . . H
  C91 0.5399(4) 0.27552(15) 0.6056(3) 0.0375(5) Uani d . 1 . . C
  C101 0.6851(4) 0.23039(17) 0.6735(3) 0.0471(7) Uani d . 1 . . C
  H101 0.6846 0.2106 0.7567 0.071 Uiso calc R 1 . . H
  C111 0.8282(5) 0.21576(17) 0.6158(3) 0.0485(7) Uani d . 1 . . C
  H111 0.9272 0.1867 0.6606 0.073 Uiso calc R 1 . . H
  C121 0.8250(4) 0.24418(16) 0.4918(3) 0.0424(6) Uani d . 1 . . C
  H121 0.9213 0.2327 0.4528 0.064 Uiso calc R 1 . . H
  C131 0.3729(4) 0.29709(18) 0.6550(3) 0.0436(6) Uani d . 1 . . C
  O42 1.0746(3) 0.3325(2) -0.1213(2) 0.0788(8) Uani d . 1 . . O
  N12 0.6639(3) 0.37786(12) 0.0624(2) 0.0384(5) Uani d . 1 . . N
  N22 0.9738(5) 0.4095(2) -0.2916(3) 0.0680(9) Uani d . 1 . . N
  H221 1.064(5) 0.391(2) -0.332(4) 0.067(11) Uiso d . 1 . . H
  H222 0.898(4) 0.439(2) -0.333(4) 0.039(9) Uiso d . 1 . . H
  C82 0.7983(4) 0.36528(15) 0.0000(3) 0.0385(5) Uani d . 1 . . C
  H82 0.8932 0.3330 0.0392 0.058 Uiso calc R 1 . . H
  C92 0.8022(4) 0.39838(15) -0.1210(3) 0.0409(6) Uani d . 1 . . C
  C102 0.6619(4) 0.44500(19) -0.1795(3) 0.0508(7) Uani d . 1 . . C
  H102 0.6608 0.4679 -0.2604 0.076 Uiso calc R 1 . . H
  C112 0.5194(5) 0.4579(2) -0.1159(3) 0.0568(8) Uani d . 1 . . C
  H112 0.4216 0.4891 -0.1543 0.085 Uiso calc R 1 . . H
  C122 0.5264(4) 0.42388(17) 0.0038(3) 0.0471(7) Uani d . 1 . . C
  H122 0.4323 0.4330 0.0463 0.071 Uiso calc R 1 . . H
  C132 0.9621(4) 0.3780(2) -0.1785(3) 0.0478(7) Uani d . 1 . . C
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 0.0645(2) 0.03278(13) 0.03379(14) 0.00674(16) 0.03014(13) 0.00265(15)
  OW1 0.0556(15) 0.102(2) 0.0564(15) 0.0029(15) 0.0164(12) -0.0153(15)
  OW2 0.0869(19) 0.0830(19) 0.0524(15) 0.0010(16) 0.0154(15) -0.0017(15)
  O11 0.0565(11) 0.0396(9) 0.0376(10) 0.0077(9) 0.0188(9) -0.0031(8)
  O21 0.0461(12) 0.0658(15) 0.0702(16) 0.0073(11) 0.0134(11) -0.0102(12)
  O31 0.085(2) 0.0717(17) 0.086(2) -0.0114(14) 0.0107(16) -0.0208(16)
  C11 0.0504(16) 0.0335(12) 0.0369(13) 0.0028(11) 0.0174(12) 0.0038(10)
  C21 0.0512(15) 0.0324(11) 0.0352(13) 0.0032(11) 0.0189(12) 0.0004(10)
  C31 0.0550(17) 0.0440(14) 0.0368(14) -0.0027(12) 0.0117(13) 0.0030(11)
  C41 0.090(3) 0.0468(16) 0.0426(16) 0.0055(16) 0.0182(17) -0.0089(13)
  C51 0.099(3) 0.057(2) 0.076(2) 0.019(2) 0.052(2) -0.0071(19)
  C61 0.059(2) 0.069(2) 0.107(4) 0.0089(18) 0.035(2) -0.018(2)
  C71 0.0542(19) 0.0488(17) 0.065(2) 0.0003(14) 0.0190(16) -0.0137(15)
  O12 0.0722(13) 0.0370(10) 0.0409(11) 0.0062(10) 0.0321(10) 0.0007(8)
  O22 0.0618(15) 0.0901(19) 0.099(2) 0.0062(13) 0.0480(14) 0.0116(16)
  O32 0.093(2) 0.094(2) 0.145(4) -0.046(2) 0.000(2) 0.001(2)
  C12 0.0541(16) 0.0411(14) 0.0410(14) 0.0067(12) 0.0252(13) 0.0107(11)
  C22 0.0526(16) 0.0351(12) 0.0364(14) 0.0088(11) 0.0123(12) 0.0035(11)
  C32 0.086(3) 0.0503(18) 0.060(2) -0.0066(16) -0.0037(19) -0.0010(16)
  C42 0.159(5) 0.046(2) 0.065(3) 0.018(3) -0.022(3) -0.0201(19)
  C52 0.170(6) 0.081(3) 0.043(2) 0.078(4) 0.023(3) 0.000(2)
  C62 0.102(3) 0.088(3) 0.0448(18) 0.056(3) 0.032(2) 0.0136(19)
  C72 0.0573(17) 0.0538(16) 0.0402(15) 0.0178(13) 0.0209(13) 0.0071(12)
  O41 0.0635(12) 0.086(2) 0.0450(10) 0.0269(13) 0.0333(10) 0.0206(13)
  N11 0.0436(12) 0.0341(10) 0.0359(11) 0.0008(9) 0.0201(9) 0.0005(8)
  N21 0.0642(19) 0.094(2) 0.0470(16) 0.0172(17) 0.0332(14) 0.0264(16)
  C81 0.0439(13) 0.0399(12) 0.0329(12) 0.0030(10) 0.0196(11) 0.0037(10)
  C91 0.0461(14) 0.0402(12) 0.0304(12) -0.0017(11) 0.0177(11) 0.0037(10)
  C101 0.0601(17) 0.0501(15) 0.0345(14) 0.0032(13) 0.0184(13) 0.0120(12)
  C111 0.0523(17) 0.0493(16) 0.0421(16) 0.0110(13) 0.0084(13) 0.0094(13)
  C121 0.0449(15) 0.0444(14) 0.0424(14) 0.0028(12) 0.0196(12) 0.0002(12)
  C131 0.0478(15) 0.0581(15) 0.0302(13) -0.0021(13) 0.0194(12) 0.0023(12)
  O42 0.0759(15) 0.118(2) 0.0581(13) 0.0417(19) 0.0468(12) 0.0388(19)
  N12 0.0521(13) 0.0380(11) 0.0323(10) 0.0080(10) 0.0237(10) 0.0037(9)
  N22 0.080(2) 0.085(2) 0.0547(18) 0.0214(19) 0.0463(17) 0.0259(17)
  C82 0.0468(14) 0.0428(13) 0.0310(12) 0.0034(11) 0.0191(11) 0.0030(11)
  C92 0.0505(15) 0.0460(14) 0.0322(13) -0.0026(12) 0.0215(12) -0.0010(11)
  C102 0.0631(19) 0.0597(18) 0.0363(14) 0.0112(14) 0.0247(13) 0.0148(13)
  C112 0.066(2) 0.0644(19) 0.0462(17) 0.0237(16) 0.0249(15) 0.0142(15)
  C122 0.0559(17) 0.0492(16) 0.0452(16) 0.0133(13) 0.0293(14) 0.0044(13)
  C132 0.0496(16) 0.0659(18) 0.0338(13) 0.0034(14) 0.0216(12) 0.0065(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
  Cu O11 . 1.9656(19) yes
  Cu O12 . 1.9762(19) yes
  Cu N12 . 2.018(2) yes
  Cu N11 . 2.019(2) yes
  Cu OW1 . 2.373(3) yes
  Cu OW2 . 2.894(4) yes
  OW1 H1 . 0.75(3) ?
  OW1 H2 . 0.82(4) ?
  OW2 H3 . 0.91(3) ?
  OW2 H4 . 0.81(4) ?
  O11 C11 . 1.256(4) ?
  O21 C11 . 1.255(4) ?
  O31 C31 . 1.331(4) ?
  O31 H31 . 0.8200 ?
  C11 C21 . 1.512(4) ?
  C21 C71 . 1.380(5) ?
  C21 C31 . 1.390(4) ?
  C31 C41 . 1.406(5) ?
  C41 C51 . 1.355(6) ?
  C41 H41 . 0.9300 ?
  C51 C61 . 1.393(7) ?
  C51 H51 . 0.9300 ?
  C61 C71 . 1.398(5) ?
  C61 H61 . 0.9300 ?
  C71 H71 . 0.9300 ?
  O12 C12 . 1.240(4) ?
  O22 C12 . 1.269(4) ?
  O32 C32 . 1.359(6) ?
  O32 H32 . 0.8200 ?
  C12 C22 . 1.500(4) ?
  C22 C72 . 1.401(4) ?
  C22 C32 . 1.401(5) ?
  C32 C42 . 1.392(7) ?
  C42 C52 . 1.328(9) ?
  C42 H42 . 0.9300 ?
  C52 C62 . 1.378(8) ?
  C52 H52 . 0.9300 ?
  C62 C72 . 1.375(4) ?
  C62 H62 . 0.9300 ?
  C72 H72 . 0.9300 ?
  O41 C131 . 1.240(4) ?
  N11 C81 . 1.342(3) ?
  N11 C121 . 1.344(4) ?
  N21 C131 . 1.320(4) ?
  N21 H211 . 1.08(5) ?
  N21 H212 . 0.80(4) ?
  C81 C91 . 1.382(3) ?
  C81 H81 . 0.9300 ?
  C91 C101 . 1.398(4) ?
  C91 C131 . 1.510(4) ?
  C101 C111 . 1.371(4) ?
  C101 H101 . 0.9300 ?
  C111 C121 . 1.372(4) ?
  C111 H111 . 0.9300 ?
  C121 H121 . 0.9300 ?
  O42 C132 . 1.220(4) ?
  N12 C82 . 1.339(3) ?
  N12 C122 . 1.343(4) ?
  N22 C132 . 1.321(4) ?
  N22 H221 . 0.94(4) ?
  N22 H222 . 0.82(4) ?
  C82 C92 . 1.390(4) ?
  C82 H82 . 0.9300 ?
  C92 C102 . 1.364(4) ?
  C92 C132 . 1.505(4) ?
  C102 C112 . 1.400(4) ?
  C102 H102 . 0.9300 ?
  C112 C122 . 1.368(4) ?
  C112 H112 . 0.9300 ?
  C122 H122 . 0.9300 ?
_cod_database_code 2008136