#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006537.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_2006537
loop_
_publ_author_name
'Warda, Salam A.'
_publ_section_title
;
5-Ethyl-2-methylpyridine-(N-salicylideneglycinato)copper(II) Polymer
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1184
_journal_page_last               1186
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Cu (C9 H7 N O3 )(C8 H11 N )]'
_chemical_formula_sum            'C17 H18 Cu N2 O3 n'
_chemical_formula_weight         361.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.327(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5225(8)
_cell_length_b                   6.9078(3)
_cell_length_c                   17.6194(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1607.90(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.495
_refine_ls_wR_factor_obs         .1042
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig '[Cu (C17 H18 N2 O3)]n'
_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 
;
_cod_database_code               2006537
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'
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 .0261(3) .0422(3) .0322(3) -.00363(16) .00337(18) -.00613(17)
O1 .0339(11) .0630(14) .0360(11) -.0079(10) .0040(9) -.0115(10)
N1 .0291(12) .0322(12) .0368(13) -.0010(9) .0031(10) -.0012(10)
C1 .0440(17) .0360(16) .0332(15) -.0049(13) -.0011(13) .0007(12)
O2 .0315(11) .0490(12) .0414(11) -.0060(9) .0057(9) -.0135(9)
N2 .0318(12) .0435(14) .0306(12) -.0055(11) .0038(9) -.0023(10)
C2 .060(2) .054(2) .0380(17) -.0084(16) .0077(15) -.0079(14)
C3 .077(3) .0495(19) .0328(17) -.0087(18) -.0075(16) -.0024(14)
O3 .0461(12) .0451(12) .0405(12) -.0018(9) .0115(9) -.0111(9)
C4 .062(2) .0441(19) .0441(19) -.0049(16) -.0231(17) .0012(14)
C5 .0410(17) .0435(17) .0514(19) -.0008(14) -.0138(14) .0031(15)
C6 .0373(15) .0295(14) .0368(15) -.0022(12) -.0074(12) .0024(12)
C7 .0288(14) .0320(14) .0468(17) .0005(12) -.0003(13) .0018(13)
C8 .0330(15) .0389(15) .0422(16) -.0005(12) .0093(12) -.0032(13)
C9 .0358(15) .0307(14) .0347(15) .0043(12) .0038(12) -.0001(12)
C10 .0460(18) .0443(18) .0378(16) -.0081(14) .0044(13) -.0012(13)
C11 .061(2) .058(2) .061(2) -.0205(19) .0078(17) .0115(18)
C12 .0411(19) .079(3) .067(2) -.0206(19) .0150(17) .004(2)
C13 .0346(17) .067(2) .0455(18) -.0040(15) .0096(14) -.0033(16)
C14 .0360(16) .0484(18) .0365(16) -.0030(13) .0071(13) -.0003(13)
C15 .065(2) .051(2) .059(2) .0069(17) .0052(17) .0072(17)
C16 .0397(19) .089(3) .081(3) .0060(19) .0167(18) .000(2)
C17 .049(3) .105(4) .183(7) .007(3) -.025(3) -.020(4)
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 .73927(3) .13044(6) .87508(2) .0339(2) Uani d . 1 . Cu
O1 .75717(15) .2368(3) .97857(11) .0448(5) Uani d . 1 . O
N1 .88107(17) .1564(3) .87261(13) .0333(5) Uani d . 1 . N
C1 .8438(2) .2800(4) 1.02550(16) .0391(7) Uani d . 1 . C
O2 .73765(14) -.0326(3) .78087(11) .0409(5) Uani d . 1 . O
N2 .60190(17) .0276(4) .88512(13) .0357(6) Uani d . 1 . N
C2 .8423(3) .3556(5) 1.10022(19) .0511(8) Uani d . 1 . C
H2 .7803 .3764 1.1136 .061 Uiso calc R 1 . H
C3 .9303(3) .3990(5) 1.15361(19) .0561(9) Uani d . 1 . C
H3 .9264 .4473 1.2021 .067 Uiso calc R 1 . H
O3 .83142(16) -.1105(3) .69520(12) .0436(5) Uani d . 1 . O
C4 1.0243(3) .3715(5) 1.1357(2) .0553(9) Uani d . 1 . C
H4 1.0834 .3994 1.1719 .066 Uiso calc R 1 . H
C5 1.0282(2) .3022(5) 1.06353(19) .0488(8) Uani d . 1 . C
H5 1.0912 .2841 1.0513 .059 Uiso calc R 1 . H
C6 .9399(2) .2569(4) 1.00675(16) .0368(7) Uani d . 1 . C
C7 .9530(2) .1971(4) .93127(17) .0371(7) Uani d . 1 . C
H7 1.0190 .1870 .9242 .045 Uiso calc R 1 . H
C8 .9026(2) .1027(4) .79792(17) .0379(7) Uani d . 1 . C
H8A .9663 .0334 .8059 .045 Uiso calc R 1 . H
H8B .9082 .2182 .7678 .045 Uiso calc R 1 . H
C9 .8173(2) -.0254(4) .75400(16) .0343(6) Uani d . 1 . C
C10 .5934(2) -.1484(4) .91478(18) .0434(7) Uani d . 1 . C
C11 .4997(3) -.2110(6) .9261(2) .0609(10) Uani d . 1 . C
H11 .4935 -.3334 .9466 .073 Uiso calc R 1 . H
C12 .4167(3) -.0933(6) .9073(2) .0618(10) Uani d . 1 . C
H12 .3546 -.1352 .9159 .074 Uiso calc R 1 . H
C13 .4247(2) .0879(5) .87573(19) .0490(8) Uani d . 1 . C
C14 .5199(2) .1403(5) .86589(17) .0404(7) Uani d . 1 . C
H14 .5273 .2612 .8446 .048 Uiso calc R 1 . H
C15 .6876(3) -.2676(5) .9366(2) .0594(9) Uani d . 1 . C
H15A .7435 -.1976 .9243 .089 Uiso calc R 1 . H
H15B .6786 -.3871 .9082 .089 Uiso calc R 1 . H
H15C .7011 -.2945 .9913 .089 Uiso calc R 1 . H
C16 .3372(3) .2280(7) .8533(3) .0694(11) Uani d . 1 . C
H16A .3296 .2979 .8994 .083 Uiso calc R 1 . H
H16B .3544 .3219 .8172 .083 Uiso calc R 1 . H
C17 .2378(4) .1389(9) .8171(4) .120(2) Uani d . 1 . C
H17A .1873 .2383 .8051 .179 Uiso calc R 1 . H
H17B .2188 .0481 .8527 .179 Uiso calc R 1 . H
H17C .2434 .0729 .7703 .179 Uiso calc R 1 . H
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 . 1.9328(19) y
Cu N1 . 1.936(2) y
Cu O2 . 2.0021(19) y
Cu N2 . 2.031(2) y
Cu O3 2_656 2.268(2) y
O1 C1 . 1.316(3) ?
N1 C7 . 1.290(4) ?
N1 C8 . 1.455(4) ?
C1 C6 . 1.416(4) ?
C1 C2 . 1.420(4) ?
O2 C9 . 1.267(3) ?
N2 C10 . 1.338(4) ?
N2 C14 . 1.338(4) ?
C2 C3 . 1.383(5) ?
C2 H2 . .9300 ?
C3 C4 . 1.386(6) ?
C3 H3 . .9300 ?
O3 C9 . 1.241(3) ?
O3 Cu 2_646 2.268(2) ?
C4 C5 . 1.371(5) ?
C4 H4 . .9300 ?
C5 C6 . 1.420(4) ?
C5 H5 . .9300 ?
C6 C7 . 1.439(4) ?
C7 H7 . .9300 ?
C8 C9 . 1.526(4) ?
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C10 C11 . 1.393(5) ?
C10 C15 . 1.497(5) ?
C11 C12 . 1.368(6) ?
C11 H11 . .9300 ?
C12 C13 . 1.384(5) ?
C12 H12 . .9300 ?
C13 C14 . 1.382(4) ?
C13 C16 . 1.514(5) ?
C14 H14 . .9300 ?
C15 H15A . .9600 ?
C15 H15B . .9600 ?
C15 H15C . .9600 ?
C16 C17 . 1.492(6) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 H17A . .9600 ?
C17 H17B . .9600 ?
C17 H17C . .9600 ?