#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012051.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_2012051
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  714
_journal_page_last  716
_publ_section_title
;
(2-Methylquinolin-8-olato)iron(III) and copper(II) complexes
;
loop_
_publ_author_name
  'Jian, Fangfang'
  'Wang, Ying'
  'Lu, Lude'
  'Yang, Xujie'
  'Wang, Xin'
  'Chantrapromma, Suchada'
  'Fun, Hoong-Kun'
  'Razak, Ibrahim Abdul'
_chemical_formula_moiety  'C20 H18 Cu N2 O3'
_chemical_formula_sum  'C20 H18 Cu N2 O3'
_chemical_formula_iupac  '[Cu(C10 H8 NO)2 (H2 O)]'
_chemical_formula_weight  397.90
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  7.5388(2)
_cell_length_b  9.10910(10)
_cell_length_c  24.8514(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1706.59(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.549
_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  .0000  .19579(11)  .2500  .0207(5) Uani d S 1 . . Cu
  O1  -.2170(5)  .1121(5)  .28387(15)  .0241(7) Uani d . 1 . . O
  O1W  .0000  .4453(7)  .2500  .0241(7) Uani d S 1 . . O
  H1W1  -.0912  .4753  .2642  .036 Uiso calc R 1 . . H
  N1  .0870(7)  .2030(5)  .3267(2)  .0241(7) Uani d . 1 . . N
  C1  -.0411(8)  .1500(7)  .3612(3)  .0241(7) Uani d . 1 . . C
  C2  -.2016(7)  .1002(7)  .3374(2)  .0230(13) Uani d . 1 . . C
  C3  -.3306(8)  .0411(8)  .3702(2)  .0338(17) Uani d . 1 . . C
  H3A  -.4352  .0047  .3555  .041 Uiso calc R 1 . . H
  C4  -.3030(9)  .0360(8)  .4267(2)  .0386(18) Uani d . 1 . . C
  H4A  -.3915  -.0033  .4484  .046 Uiso calc R 1 . . H
  C5  -.1539(9)  .0858(9)  .4500(2)  .0372(18) Uani d . 1 . . C
  H5A  -.1409  .0813  .4872  .045 Uiso calc R 1 . . H
  C6  -.0170(8)  .1451(8)  .4177(3)  .0279(16) Uani d . 1 . . C
  C7  .1463(10)  .2021(9)  .4373(3)  .0391(19) Uani d . 1 . . C
  H7A  .1691  .2026  .4741  .047 Uiso calc R 1 . . H
  C8  .2676(9)  .2552(8)  .4029(3)  .0360(17) Uani d . 1 . . C
  H8A  .3730  .2933  .4164  .043 Uiso calc R 1 . . H
  C9  .2395(8)  .2547(7)  .3466(2)  .0251(14) Uani d . 1 . . C
  C10  .3746(9)  .3150(8)  .3083(3)  .0372(18) Uani d . 1 . . C
  H10A  .3313  .3064  .2721  .056 Uiso calc R 1 . . H
  H10B  .4832  .2608  .3118  .056 Uiso calc R 1 . . H
  H10C  .3959  .4165  .3164  .056 Uiso calc 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
  Cu  .0254(7)  .0105(7)  .0262(7)  .000  .0005(4)  .000
  O1  .0297(15)  .0077(14)  .0348(15)  .0002(12)  .0020(11)  -.0004(13)
  O1W  .0297(15)  .0077(14)  .0348(15)  .0002(12)  .0020(11)  -.0004(13)
  N1  .0297(15)  .0077(14)  .0348(15)  .0002(12)  .0020(11)  -.0004(13)
  C1  .0297(15)  .0077(14)  .0348(15)  .0002(12)  .0020(11)  -.0004(13)
  C2  .028(3)  .008(3)  .033(3)  .003(3)  .001(2)  -.001(3)
  C3  .034(4)  .025(4)  .043(4)  -.007(3)  .002(3)  .003(3)
  C4  .047(4)  .030(5)  .038(4)  -.006(3)  .011(3)  .013(3)
  C5  .047(4)  .037(5)  .027(3)  .002(4)  .004(3)  .004(3)
  C6  .039(4)  .017(4)  .028(3)  .003(3)  -.001(3)  -.001(3)
  C7  .050(5)  .036(5)  .031(4)  .000(4)  -.007(3)  -.004(3)
  C8  .035(4)  .022(4)  .051(4)  -.007(3)  -.011(3)  -.005(3)
  C9  .028(3)  .006(3)  .041(4)  .004(3)  -.001(3)  -.003(3)
  C10  .033(4)  .023(4)  .055(4)  -.009(3)  -.004(3)  -.005(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 O1 3 1.991(4) yes
  Cu O1 . 1.991(4) yes
  Cu N1 . 2.018(5) yes
  Cu N1 3 2.018(5) yes
  Cu O1W . 2.273(6) yes
  O1 C2 . 1.339(7) ?
  O1W H1W1 .  .8200 ?
  N1 C9 . 1.336(8) ?
  N1 C1 . 1.377(8) ?
  C1 C6 . 1.418(9) ?
  C1 C2 . 1.422(9) ?
  C2 C3 . 1.380(8) ?
  C3 C4 . 1.418(8) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.343(9) ?
  C4 H4A .  .9300 ?
  C5 C6 . 1.415(9) ?
  C5 H5A .  .9300 ?
  C6 C7 . 1.421(9) ?
  C7 C8 . 1.342(10) ?
  C7 H7A .  .9300 ?
  C8 C9 . 1.417(8) ?
  C8 H8A .  .9300 ?
  C9 C10 . 1.498(9) ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
_cod_database_code 2012051