#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007042.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_2007042
loop_
_publ_author_name
'Kani, Yoshiyuki'
'Ohba, Shigeru'
'Ishikawa, Takashi'
'Sakamoto, Masatomi'
'Nishida, Yuzo'
_publ_section_title
;
{2-[2-(Salicylideneaminomethyl)phenyliminomethyl]phenolato(2-)-
N,N',O,O'}copper(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              191
_journal_page_last               193
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C21 H16 N2 O2)]'
_chemical_formula_moiety         'C21 H16 Cu1 N2 O2'
_chemical_formula_sum            'C21 H16 Cu N2 O2'
_chemical_formula_weight         391.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.90(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.546(3)
_cell_length_b                   8.970(2)
_cell_length_c                   11.507(2)
_cell_measurement_temperature    298
_cell_volume                     1687.3(5)
_exptl_crystal_density_diffrn    1.543
_refine_ls_R_factor_obs          .042
_refine_ls_wR_factor_obs         .038
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007042
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
-X+0.5,+Y+0.5,-Z
+X+0.5,-Y+0.5,+Z
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 .0288(2) .0349(3) .0480(3) .0011(3) -.0004(2) .0005(3)
O2 .0260(10) .038(2) .073(2) .0000(10) -.0030(10) -.011(2)
O3 .034(2) .035(2) .060(2) .0050(10) -.0010(10) -.0060(10)
N4 .035(2) .036(2) .041(2) -.003(2) .000(2) .004(2)
N5 .028(2) .037(2) .043(2) .000(2) .0050(10) .001(2)
C6 .039(2) .031(2) .043(2) -.004(2) -.002(2) .004(2)
C7 .038(2) .039(3) .059(3) -.004(2) -.001(2) .003(2)
C8 .042(3) .054(3) .054(3) -.016(2) -.004(2) .005(2)
C9 .067(3) .046(3) .048(3) -.017(3) .006(2) -.010(2)
C10 .049(3) .045(3) .041(3) -.001(2) .011(2) -.001(2)
C11 .034(2) .031(2) .041(2) .001(2) .004(2) .003(2)
C12 .037(2) .037(2) .044(3) .006(2) .008(2) .007(2)
C13 .024(2) .050(3) .057(3) -.004(2) .005(2) .000(2)
C14 .021(2) .045(3) .056(3) -.007(2) -.002(2) .009(2)
C15 .026(2) .049(3) .074(3) .001(2) .000(2) .011(3)
C16 .031(2) .064(3) .077(4) .001(2) -.008(2) .032(3)
C17 .035(3) .076(4) .064(3) -.006(3) -.005(2) .023(3)
C18 .034(2) .052(3) .057(3) -.003(2) .004(2) .008(2)
C19 .027(2) .040(2) .044(2) -.006(2) -.001(2) .007(2)
C20 .036(3) .047(3) .043(3) -.009(2) .004(2) .002(2)
C21 .039(2) .039(2) .038(2) -.005(2) .007(2) .000(2)
C22 .054(3) .040(3) .048(3) -.013(2) .010(2) -.006(2)
C23 .070(3) .034(3) .058(3) -.012(2) .022(3) .003(2)
C24 .070(3) .037(3) .054(3) .008(3) .018(3) .008(2)
C25 .047(3) .046(3) .054(3) .009(2) .008(2) .001(2)
C26 .039(2) .037(3) .041(2) -.003(2) .015(2) .001(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_thermal_displace_type
_atom_site_occupancy
Cu1 .02274(3) .44545(5) .29811(4) .0378(2) Uani 1.000
O2 .11900(10) .5391(3) .3735(2) .0470(10) Uani 1.000
O3 .0855(2) .2687(3) .2928(2) .0440(10) Uani 1.000
N4 -.0605(2) .3801(4) .1674(3) .0380(10) Uani 1.000
N5 -.0487(2) .5932(3) .3524(3) .0360(10) Uani 1.000
C6 .1252(2) .6512(4) .4465(3) .0380(10) Uani 1.000
C7 .2042(2) .6998(5) .4972(4) .046(2) Uani 1.000
C8 .2153(3) .8154(5) .5747(4) .050(2) Uani 1.000
C9 .1484(3) .8907(5) .6066(3) .056(2) Uani 1.000
C10 .0709(3) .8489(5) .5584(3) .046(2) Uani 1.000
C11 .0573(2) .7300(4) .4783(3) .0350(10) Uani 1.000
C12 -.0255(2) .6966(4) .4279(3) .0390(10) Uani 1.000
C13 -.1378(2) .5806(5) .3061(3) .0440(10) Uani 1.000
C14 -.1504(2) .5929(4) .1746(3) .0400(10) Uani 1.000
C15 -.1985(2) .7051(5) .1161(4) .049(2) Uani 1.000
C16 -.2094(3) .7164(5) -.0052(4) .055(2) Uani 1.000
C17 -.1728(3) .6149(6) -.0708(4) .057(2) Uani 1.000
C18 -.1241(2) .5028(5) -.0139(4) .047(2) Uani 1.000
C19 -.1138(2) .4911(4) .1075(3) .0370(10) Uani 1.000
C20 -.0664(2) .2445(5) .1284(3) .042(2) Uani 1.000
C21 -.0131(2) .1237(5) .1660(3) .0390(10) Uani 1.000
C22 -.0356(3) -.0195(5) .1212(3) .049(2) Uani 1.000
C23 .0144(3) -.1400(5) .1467(4) .055(2) Uani 1.000
C24 .0895(3) -.1196(5) .2160(4) .054(2) Uani 1.000
C25 .1141(3) .0169(5) .2627(4) .049(2) Uani 1.000
C26 .0623(2) .1426(4) .2421(3) .0400(10) Uani 1.000
H7 .25126 .64939 .47696 .08 Uiso 1.000
H8 .26977 .84555 .60747 .08 Uiso 1.000
H9 .15661 .97158 .66178 .08 Uiso 1.000
H10 .02513 .90200 .57998 .08 Uiso 1.000
H12 -.06751 .75740 .45249 .08 Uiso 1.000
H13A -.16677 .65936 .33807 .08 Uiso 1.000
H13B -.15817 .48646 .32866 .08 Uiso 1.000
H15 -.22453 .77654 .16028 .08 Uiso 1.000
H16 -.24270 .79488 -.04391 .08 Uiso 1.000
H17 -.18067 .62199 -.15503 .08 Uiso 1.000
H18 -.09758 .43293 -.05881 .08 Uiso 1.000
H20 -.11157 .22330 .06767 .08 Uiso 1.000
H22 -.08716 -.03264 .07134 .08 Uiso 1.000
H23 -.00240 -.23720 .11750 .08 Uiso 1.000
H24 .12564 -.20344 .23189 .08 Uiso 1.000
H25 .16705 .02677 .30964 .08 Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . . 1.889(3) yes
Cu1 O3 . . 1.902(3) yes
Cu1 N4 . . 1.965(3) yes
Cu1 N5 . . 1.943(3) yes
O2 C6 . . 1.304(5) yes
O3 C26 . . 1.303(5) yes
N4 C19 . . 1.434(5) yes
N4 C20 . . 1.295(6) yes
N5 C12 . . 1.288(5) yes
N5 C13 . . 1.492(5) yes
C6 C7 . . 1.414(6) no
C6 C11 . . 1.423(6) no
C7 C8 . . 1.362(7) no
C8 C9 . . 1.393(7) no
C9 C10 . . 1.368(7) no
C10 C11 . . 1.405(6) no
C11 C12 . . 1.434(6) no
C13 C14 . . 1.499(6) no
C14 C15 . . 1.391(6) no
C14 C19 . . 1.394(6) no
C15 C16 . . 1.383(7) no
C16 C17 . . 1.381(7) no
C17 C18 . . 1.387(7) no
C18 C19 . . 1.385(6) no
C20 C21 . . 1.422(6) no
C21 C22 . . 1.412(6) no
C21 C26 . . 1.419(6) no
C22 C23 . . 1.364(7) no
C23 C24 . . 1.381(7) no
C24 C25 . . 1.373(7) no
C25 C26 . . 1.414(6) no
C7 H7 . . .960 no
C8 H8 . . .961 no
C9 H9 . . .960 no
C10 H10 . . .960 no
C12 H12 . . .960 no
C13 H13A . . .959 no
C13 H13B . . .960 no
C15 H15 . . .960 no
C16 H16 . . .960 no
C17 H17 . . .960 no
C18 H18 . . .960 no
C20 H20 . . .960 no
C22 H22 . . .960 no
C23 H23 . . .960 no
C24 H24 . . .960 no
C25 H25 . . .960 no