#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006229.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_2006229
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 697
_journal_page_last 699
_publ_section_title
;
 (4-Ethylpyridine)(N-salicylideneglycinato)copper(II) Tetramer
;
loop_
_publ_author_name
 'Warda, Salam A.'
_chemical_formula_sum 'C64 H64 Cu4 N8 O12'
_chemical_formula_structural '(C9H7CuNO3 C7H9N)~4~'
_chemical_formula_iupac '[Cu(C9 H7 N1 O3)(C7 H9 N)]4'
_chemical_formula_weight 5962.2
_symmetry_cell_setting Tetragonal
_symmetry_space_group_name_H-M 'I 41/a'
_symmetry_space_group_name_Hall '-I 4ad'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+3/4, x+1/4, z+1/4'
 'y+3/4, -x+3/4, z+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+5/4, x+3/4, z+3/4'
 'y+5/4, -x+5/4, z+5/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-3/4, -x-1/4, -z-1/4'
 '-y-3/4, x-3/4, -z-3/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y-1/4, -x+1/4, -z+1/4'
 '-y-1/4, x-1/4, -z-1/4'
_cell_length_a 28.6630(7)
_cell_length_b 28.6630(7)
_cell_length_c 7.25719(10)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 5962.3(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.550
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0435
_refine_ls_wR_factor_obs  .1225
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  .37617(2)  .68736(2)  -.34303(6)  .0357(3) Uani d . 1 . Cu
 N1  .41124(9)  .68678(9)  -.1164(3)  .0344(6) Uani d . 1 . N
 O1  .34926(9)  .62762(8)  -.2935(3)  .0502(7) Uani d . 1 . O
 C1  .34876(12)  .60566(11)  -.1356(5)  .0401(8) Uani d . 1 . C
 N2  .33638(9)  .69614(9)  -.5653(3)  .0348(6) Uani d . 1 . N
 C2  .31934(13)  .56658(13)  -.1139(6)  .0517(9) Uani d . 1 . C
 H2  .3012  .5569  -.2129  .062 Uiso calc R 1 . H
 O2  .38921(9)  .75579(8)  -.3301(3)  .0452(6) Uani d . 1 . O
 C3  .31672(14)  .54250(13)  .0487(6)  .0559(10) Uani d . 1 . C
 H3  .2970  .5168  .0573  .067 Uiso calc R 1 . H
 O3  .43752(10)  .80643(8)  -.1976(3)  .0510(7) Uani d . 1 . O
 C4  .34297(14)  .55560(13)  .2012(6)  .0545(10) Uani d . 1 . C
 H4  .3406  .5393  .3116  .065 Uiso calc R 1 . H
 C5  .37238(12)  .59314(12)  .1850(5)  .0440(8) Uani d . 1 . C
 H5  .3904  .6019  .2856  .053 Uiso calc R 1 . H
 C6  .37595(11)  .61865(11)  .0202(4)  .0349(7) Uani d . 1 . C
 C7  .40544(11)  .65867(11)  .0196(4)  .0358(7) Uani d . 1 . C
 H7  .4219  .6650  .1271  .043 Uiso calc R 1 . H
 C8  .44079(12)  .72756(12)  -.0994(5)  .0423(8) Uani d . 1 . C
 H8A  .4722  .7201  -.1395  .051 Uiso calc R 1 . H
 H8B  .4422  .7374  .0284  .051 Uiso calc R 1 . H
 C9  .42096(12)  .76701(11)  -.2181(4)  .0370(7) Uani d . 1 . C
 C10  .34546(12)  .73137(13)  -.6815(5)  .0440(8) Uani d . 1 . C
 H10  .3691  .7523  -.6520  .053 Uiso calc R 1 . H
 C11  .32102(12)  .73780(12)  -.8430(5)  .0438(8) Uani d . 1 . C
 H11  .3286  .7625  -.9207  .053 Uiso calc R 1 . H
 C12  .28528(12)  .70761(12)  -.8897(4)  .0397(8) Uani d . 1 . C
 C13  .27560(12)  .67217(12)  -.7679(5)  .0428(8) Uani d . 1 . C
 H13  .2517  .6512  -.7932  .051 Uiso calc R 1 . H
 C14  .30136(12)  .66762(12)  -.6082(4)  .0395(8) Uani d . 1 . C
 H14  .2939  .6436  -.5271  .047 Uiso calc R 1 . H
 C15  .25948(14)  .71450(15) -1.0685(5)  .0538(10) Uani d . 1 . C
 H15A  .2424  .7436 -1.0603  .065 Uiso calc R 1 . H
 H15B  .2824  .7180 -1.1658  .065 Uiso calc R 1 . H
 C16  .2263(2)  .67758(17) -1.1251(7)  .0823(16) Uani d . 1 . C
 H16A  .2122  .6859 -1.2405  .124 Uiso calc R 1 . H
 H16B  .2025  .6743 -1.0330  .124 Uiso calc R 1 . H
 H16C  .2427  .6485 -1.1384  .124 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  .0470(4)  .0393(3)  .0209(3)  -.00323(19)  -.01006(19)  .00121(18)
 N1  .0404(14)  .0422(15)  .0206(13)  -.0017(11)  -.0023(11)  -.0014(11)
 O1  .0718(17)  .0472(14)  .0315(13)  -.0148(12)  -.0198(12)  .0071(11)
 C1  .0487(19)  .0382(18)  .0336(18)  .0048(14)  -.0032(15)  .0046(14)
 N2  .0416(15)  .0407(14)  .0221(13)  .0006(11)  -.0037(11)  .0018(11)
 C2  .055(2)  .046(2)  .055(2)  -.0059(16)  -.0094(18)  .0008(18)
 O2  .0593(15)  .0436(13)  .0327(13)  -.0027(11)  -.0137(11)  -.0008(10)
 C3  .061(2)  .044(2)  .063(3)  -.0033(17)  .010(2)  .0109(19)
 O3  .0803(18)  .0446(14)  .0280(12)  -.0136(12)  -.0048(12)  -.0030(10)
 C4  .070(3)  .051(2)  .042(2)  .0071(18)  .0141(19)  .0135(17)
 C5  .053(2)  .049(2)  .0297(18)  .0093(16)  .0022(15)  .0042(15)
 C6  .0425(17)  .0401(17)  .0222(16)  .0074(13)  .0023(13)  .0023(13)
 C7  .0428(17)  .0463(18)  .0183(15)  .0057(13)  -.0046(13)  -.0014(14)
 C8  .050(2)  .049(2)  .0281(17)  -.0089(15)  -.0091(14)  -.0013(14)
 C9  .0501(19)  .0437(19)  .0172(14)  -.0057(15)  .0042(14)  -.0039(13)
 C10  .049(2)  .051(2)  .0320(18)  -.0107(15)  -.0086(15)  .0071(15)
 C11  .052(2)  .049(2)  .0301(18)  -.0027(16)  -.0069(15)  .0123(15)
 C12  .0453(19)  .0499(19)  .0238(16)  .0079(15)  -.0063(14)  .0013(14)
 C13  .0472(19)  .0492(19)  .0321(18)  -.0092(15)  -.0123(15)  .0060(15)
 C14  .0459(19)  .0466(19)  .0261(16)  -.0059(15)  -.0069(14)  .0075(14)
 C15  .061(2)  .068(2)  .0319(19)  .0008(19)  -.0166(17)  .0092(17)
 C16  .113(4)  .081(3)  .053(3)  -.014(3)  -.050(3)  .009(2)
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 . 1.912(2) y
 Cu N1 . 1.927(3) y
 Cu N2 . 1.992(2) y
 Cu O2 . 1.999(2) y
 Cu O3 12_765 2.458(2) y
 N1 C7 . 1.285(4) ?
 N1 C8 . 1.449(4) ?
 O1 C1 . 1.308(4) ?
 C1 C2 . 1.411(5) ?
 C1 C6 . 1.422(5) ?
 N2 C14 . 1.331(4) ?
 N2 C10 . 1.341(4) ?
 C2 C3 . 1.369(6) ?
 O2 C9 . 1.262(4) ?
 C3 C4 . 1.390(6) ?
 O3 C9 . 1.235(4) ?
 C4 C5 . 1.372(5) ?
 C5 C6 . 1.405(5) ?
 C6 C7 . 1.425(5) ?
 C8 C9 . 1.531(5) ?
 C10 C11 . 1.378(5) ?
 C11 C12 . 1.383(5) ?
 C12 C13 . 1.374(5) ?
 C12 C15 . 1.506(5) ?
 C13 C14 . 1.381(5) ?
 C15 C16 . 1.481(6) ?