#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006594.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_2006594
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1420
_journal_page_last  1422
_publ_section_title
;
Bis(nicotinamide-N)bis(salicylato-O,O')copper(II), the Monoclinic Form
;
loop_
_publ_author_name
  'Leban, Ivan'
  'Kozlev\<car, Bojan'
  'Sieler, Joachim'
  '\<Segedin, Primo\<z'
_chemical_formula_moiety  '(Cu1 2+), (C7 H5 O3 1-)2, (C6 H6 N2 O)2'
_chemical_formula_sum  'C26 H22 Cu1 N4 O8'
_chemicaL_formula_iupac  '[Cu (C7 H5 O3)2 (C6 H6 N2 O)2]'
_chemical_formula_weight  582.02
_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  10.8340(10)
_cell_length_b  9.7500(10)
_cell_length_c  12.3810(10)
_cell_angle_alpha  90.00
_cell_angle_beta  99.000(10)
_cell_angle_gamma  90.00
_cell_volume  1291.7(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.496
_exptl_crystal_density_meas  1.49(5)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0365
_refine_ls_wR_factor_obs  .0757
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cu 0 0  .5  .03582(14) Uani d S 1 . Cu
  O1  -.1718(2)  -.0327(2)  .5160(2)  .0454(5) Uani d . 1 . O
  O2  -.0870(2)  -.1477(2)  .6634(2)  .0567(5) Uani d . 1 . O
  O3  -.2191(2)  -.3281(3)  .7476(2)  .0686(7) Uani d . 1 . O
  C1  -.1792(2)  -.1181(3)  .5926(2)  .0410(6) Uani d . 1 . C
  C2  -.3009(2)  -.1887(3)  .5925(2)  .0382(6) Uani d . 1 . C
  C3  -.3136(3)  -.2918(3)  .6677(2)  .0455(6) Uani d . 1 . C
  C4  -.4260(3)  -.3623(4)  .6614(3)  .0629(9) Uani d . 1 . C
  C5  -.5240(3)  -.3293(4)  .5827(3)  .0741(11) Uani d . 1 . C
  C6  -.5141(3)  -.2266(5)  .5084(3)  .0761(12) Uani d . 1 . C
  C7  -.4025(3)  -.1582(4)  .5129(3)  .0556(8) Uani d . 1 . C
  O4  -.2272(2)  -.5680(2)  .2826(2)  .0694(7) Uani d . 1 . O
  N1  .0096(2)  -.1893(2)  .4352(2)  .0376(5) Uani d . 1 . N
  N2  -.3092(2)  -.3592(3)  .2452(2)  .0556(7) Uani d . 1 . N
  C8  -.0945(2)  -.2486(2)  .3817(2)  .0353(6) Uani d . 1 . C
  C9  -.0969(2)  -.3783(2)  .3381(2)  .0375(6) Uani d . 1 . C
  C10  .0139(3)  -.4515(3)  .3506(3)  .0554(8) Uani d . 1 . C
  C11  .1216(3)  -.3913(3)  .4036(3)  .0615(9) Uani d . 1 . C
  C12  .1156(3)  -.2616(3)  .4449(3)  .0488(7) Uani d . 1 . C
  C13  -.2169(3)  -.4432(3)  .2852(2)  .0457(7) Uani d . 1 . C
  H1  -.392(3)  -.093(3)  .459(2)  .059(9) Uiso d . 1 . H
  H2  -.580(4)  -.207(4)  .452(3)  .092(12) Uiso d . 1 . H
  H3  -.604(3)  -.373(3)  .583(3)  .075(10) Uiso d . 1 . H
  H4  -.432(3)  -.427(3)  .712(3)  .067(10) Uiso d . 1 . H
  H5  -.159(3)  -.271(4)  .741(3)  .071(12) Uiso d . 1 . H
  H6  -.168(2)  -.195(2)  .3787(18)  .031(6) Uiso d . 1 . H
  H7  .016(3)  -.538(3)  .324(3)  .069(10) Uiso d . 1 . H
  H8  .198(3)  -.438(3)  .413(3)  .072(10) Uiso d . 1 . H
  H9  .184(3)  -.223(3)  .482(2)  .049(8) Uiso d . 1 . H
  H10  -.296(3)  -.276(3)  .243(2)  .057(9) Uiso d . 1 . H
  H11  -.378(3)  -.389(3)  .223(3)  .067(11) Uiso d . 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
  Cu  .0252(2)  .0316(2)  .0498(3)  -.0076(2)  .0031(2)  -.0085(2)
  O1  .0320(9)  .0376(10)  .0668(12)  -.0084(7)  .0087(9)  -.0067(9)
  O2  .0293(10)  .0732(14)  .0633(13)  -.0015(9)  -.0062(9)  -.0132(11)
  O3  .0565(15)  .084(2)  .0627(14)  .0121(13)  .0018(12)  .0187(13)
  C1  .0300(13)  .0416(15)  .051(2)  -.0024(11)  .0051(12)  -.0174(13)
  C2  .0299(13)  .0392(14)  .0448(14)  -.0043(11)  .0035(11)  -.0034(11)
  C3  .0418(15)  .051(2)  .0439(15)  .0054(13)  .0076(12)  -.0005(13)
  C4  .065(2)  .060(2)  .067(2)  -.013(2)  .021(2)  .015(2)
  C5  .047(2)  .093(3)  .081(2)  -.032(2)  .010(2)  .012(2)
  C6  .039(2)  .112(3)  .071(2)  -.026(2)  -.011(2)  .023(2)
  C7  .0342(15)  .070(2)  .059(2)  -.0124(14)  -.0018(13)  .018(2)
  O4  .0664(15)  .0285(11)  .103(2)  -.0101(9)  -.0182(13)  -.0089(11)
  N1  .0282(11)  .0343(11)  .0491(12)  -.0046(9)  .0018(9)  -.0049(10)
  N2  .0390(14)  .0353(14)  .084(2)  -.0071(11)  -.0165(13)  -.0090(13)
  C8  .0313(13)  .0278(13)  .0451(14)  -.0019(10)  .0011(11)  -.0030(11)
  C9  .0362(14)  .0285(12)  .0460(14)  -.0031(10)  .0012(11)  -.0024(11)
  C10  .046(2)  .0342(15)  .084(2)  .0028(13)  .004(2)  -.017(2)
  C11  .036(2)  .047(2)  .098(3)  .0117(13)  .001(2)  -.014(2)
  C12  .0266(14)  .046(2)  .072(2)  -.0031(12)  .0005(13)  -.0125(14)
  C13  .046(2)  .0318(14)  .055(2)  -.0080(12)  -.0027(13)  -.0084(12)
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 O1 . 1.928(2) yes
  Cu O1 3_556 1.928(2) ?
  Cu N1 3_556 2.022(2) ?
  Cu N1 . 2.022(2) yes
  Cu O2 3_556 2.766(2) ?
  Cu O2 . 2.766(2) yes
  O1 C1 . 1.275(3) yes
  O2 C1 . 1.255(3) yes
  O3 C3 . 1.354(3) yes
  C1 C2 . 1.487(3) yes
  C2 C7 . 1.390(4) ?
  C2 C3 . 1.391(4) ?
  C3 C4 . 1.390(4) ?
  C4 C5 . 1.363(5) ?
  C5 C6 . 1.376(5) ?
  C6 C7 . 1.374(4) ?
  O4 C13 . 1.222(3) yes
  N1 C12 . 1.337(3) ?
  N1 C8 . 1.346(3) ?
  N2 C13 . 1.327(4) yes
  C8 C9 . 1.374(3) ?
  C9 C10 . 1.384(4) ?
  C9 C13 . 1.500(3) yes
  C10 C11 . 1.378(4) ?
  C11 C12 . 1.369(4) ?