#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007179.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_2007179
loop_
_publ_author_name
'Warda, Salam A.'
_publ_section_title
;
 An Exact Quasi-Ferrodistortive Ordering in
(N,N'-Di-n-butylthiourea-S)(N-salicylideneglycinato-O,N,O')copper(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              460
_journal_page_last               462
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu(C9 H7 NO3)(C9 H20 N2 S)]'
_chemical_formula_sum            'C18 H27 Cu N3 O3 S'
_chemical_formula_weight         429.03
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1747(16)
_cell_length_b                   12.1747(16)
_cell_length_c                   13.791(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2044.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.394
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               2007179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 .87075(4) .08498(4) .00084(4) .05763(14) Uani d . 1 . . Cu
S .82208(8) .26332(8) -.02520(9) .0653(3) Uani d . 1 . . S
O1 1.0250(2) .0949(2) .0017(3) .0660(7) Uani d . 1 . . O
N1 .8718(2) -.0728(2) -.0070(3) .0559(8) Uani d . 1 . . N
C1 1.0974(3) .0143(3) -.0064(3) .0569(9) Uani d . 1 . . C
O2 .7199(2) .0645(2) .0423(2) .0728(9) Uani d . 1 . . O
N2 1.0327(3) .3166(2) -.0232(3) .0680(10) Uani d D 1 . . N
H21 1.042(3) .2466(16) -.004(4) .082 Uiso d D 1 . . H
C2 1.2089(3) .0407(3) -.0154(3) .0650(12) Uani d . 1 . . C
H2 1.2181 .1325 -.0319 .078 Uiso d R 1 . . H
N3 .9157(3) .4493(2) -.0802(3) .0658(9) Uani d D 1 . . N
H31 .970(3) .494(3) -.100(3) .079 Uiso d D 1 . . H
O3 .5956(3) -.0655(2) .0750(3) .0924(11) Uani d . 1 . . O
C3 1.2889(4) -.0380(4) -.0229(4) .0773(15) Uani d . 1 . . C
H3 1.3775 -.0227 -.0402 .093 Uiso d R 1 . . H
C4 1.2595(4) -.1491(4) -.0204(4) .0850(15) Uani d . 1 . . C
H4 1.3187 -.2045 -.0177 .102 Uiso d R 1 . . H
C5 1.1525(3) -.1785(3) -.0113(4) .0707(12) Uani d . 1 . . C
H5 1.1137 -.2752 -.0068 .085 Uiso d R 1 . . H
C6 1.0683(3) -.0981(3) -.0070(3) .0576(10) Uani d . 1 . . C
C7 .9570(3) -.1364(3) -.0051(3) .0583(9) Uani d . 1 . . C
H7 .9418 -.2311 .0001 .070 Uiso d R 1 . . H
C8 .7620(3) -.1189(3) -.0026(4) .0624(10) Uani d . 1 . . C
H8A .7650 -.1797 .0374 .075 Uiso d R 1 . . H
H8B .7304 -.1481 -.0765 .075 Uiso d R 1 . . H
C9 .6849(3) -.0360(3) .0428(3) .0664(12) Uani d . 1 . . C
C10 .9328(3) .3491(3) -.0450(3) .0587(10) Uani d . 1 . . C
C11 1.1314(3) .3835(4) -.0302(4) .0762(15) Uani d . 1 . . C
H11A 1.1257 .4311 -.0864 .091 Uiso calc R 1 . . H
H11B 1.1945 .3361 -.0394 .091 Uiso calc R 1 . . H
C12 1.1482(5) .4517(5) .0580(5) .115(2) Uani d . 1 . . C
H12A 1.1441 .4056 .1153 .138 Uiso calc R 1 . . H
H12B 1.0906 .5065 .0624 .138 Uiso calc R 1 . . H
C13 1.2601(6) .5086(6) .0543(6) .145(3) Uani d . 1 . . C
H13A 1.3157 .4546 .0379 .174 Uiso calc R 1 . . H
H13B 1.2591 .5632 .0031 .174 Uiso calc R 1 . . H
C14 1.2894(7) .5595(9) .1408(7) .197(5) Uani d . 1 . . C
H14A 1.3599 .5938 .1335 .295 Uiso calc R 1 . . H
H14B 1.2930 .5057 .1916 .295 Uiso calc R 1 . . H
H14C 1.2356 .6141 .1570 .295 Uiso calc R 1 . . H
C15 .8091(3) .4930(3) -.1078(3) .0688(12) Uani d . 1 . . C
H15A .7643 .4337 -.1333 .083 Uiso calc R 1 . . H
H15B .8192 .5464 -.1593 .083 Uiso calc R 1 . . H
C16 .7491(3) .5466(3) -.0252(4) .0788(15) Uani d . 1 . . C
H16A .7929 .6067 .0002 .095 Uiso calc R 1 . . H
H16B .7384 .4937 .0265 .095 Uiso calc R 1 . . H
C17 .6388(4) .5899(5) -.0582(6) .119(2) Uani d . 1 . . C
H17A .6512 .6458 -.1072 .143 Uiso calc R 1 . . H
H17B .5988 .5303 -.0887 .143 Uiso calc R 1 . . H
C18 .5687(5) .6378(5) .0196(7) .152(3) Uani d . 1 . . C
H18A .5003 .6620 -.0078 .228 Uiso calc R 1 . . H
H18B .6058 .6991 .0486 .228 Uiso calc R 1 . . H
H18C .5546 .5830 .0682 .228 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 .0571(3) .0518(3) .0640(3) .0036(2) .0087(3) .0027(2)
S .0571(5) .0505(5) .0884(10) .0029(4) .0076(5) .0076(5)
O1 .0615(15) .0525(13) .084(2) .0113(12) .0036(18) .0038(16)
N1 .0610(17) .0579(17) .049(2) .0010(14) .0088(17) -.0008(17)
C1 .062(2) .067(2) .042(3) .0071(17) .0000(19) .007(2)
O2 .0657(17) .0522(16) .101(3) .0041(13) .0180(15) -.0013(14)
N2 .0566(18) .0513(17) .096(3) -.0021(14) -.0050(18) .0023(19)
C2 .053(2) .080(3) .062(3) .0104(17) .000(2) .008(2)
N3 .0563(18) .0515(18) .090(3) -.0003(14) .0024(18) .0071(17)
O3 .0697(19) .0637(18) .144(3) -.0044(14) .041(2) -.0066(18)
C3 .065(3) .094(3) .073(4) .021(2) .002(2) .001(3)
C4 .074(3) .091(3) .090(4) .029(2) -.002(3) -.009(3)
C5 .073(3) .068(2) .071(3) .0237(18) .006(2) .001(2)
C6 .066(2) .056(2) .051(3) .0107(18) .008(2) .000(2)
C7 .074(2) .059(2) .041(3) .0070(17) .013(2) -.001(2)
C8 .066(2) .0519(19) .069(3) -.0006(16) .015(2) .000(2)
C9 .062(2) .055(2) .082(4) .0042(19) .015(2) -.001(2)
C10 .061(2) .049(2) .066(3) .0002(16) .0049(19) .0000(17)
C11 .055(2) .069(3) .105(5) -.0057(18) -.011(2) .002(2)
C12 .115(5) .113(4) .116(5) -.048(4) -.012(4) -.001(4)
C13 .154(7) .138(6) .142(7) -.075(5) -.011(5) -.012(5)
C14 .151(7) .312(14) .127(8) -.090(8) .018(6) -.069(8)
C15 .058(2) .063(2) .085(4) .0020(18) -.004(2) .011(2)
C16 .061(2) .060(2) .115(5) .0031(18) .005(2) .010(2)
C17 .071(3) .091(4) .195(7) .020(3) .012(4) .016(4)
C18 .088(4) .100(4) .268(10) .014(3) .066(5) .017(6)
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 . 1.882(2) yes
Cu N1 . 1.924(3) yes
Cu O2 . 1.940(3) yes
Cu S . 2.2791(11) yes
S C10 . 1.727(4) ?
O1 C1 . 1.324(4) ?
N1 C7 . 1.295(5) ?
N1 C8 . 1.451(5) ?
C1 C2 . 1.401(5) ?
C1 C6 . 1.413(5) ?
O2 C9 . 1.295(5) ?
N2 C10 . 1.314(5) ?
N2 C11 . 1.455(5) ?
N2 H21 . .898(10) ?
C2 C3 . 1.370(6) ?
C2 H2 . 1.1462 ?
N3 C10 . 1.329(5) ?
N3 C15 . 1.454(5) ?
N3 H31 . .900(10) ?
O3 C9 . 1.228(5) ?
C3 C4 . 1.400(7) ?
C3 H3 . 1.1199 ?
C4 C5 . 1.357(6) ?
C4 H4 . .9870 ?
C5 C6 . 1.419(5) ?
C5 H5 . 1.2692 ?
C6 C7 . 1.432(5) ?
C7 H7 . 1.1701 ?
C8 C9 . 1.514(5) ?
C8 H8A . .9230 ?
C8 H8B . 1.1467 ?
C11 C12 . 1.488(8) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.530(7) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C14 . 1.390(11) ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
C14 H14A . .9600 ?
C14 H14B . .9600 ?
C14 H14C . .9600 ?
C15 C16 . 1.503(6) ?
C15 H15A . .9700 ?
C15 H15B . .9700 ?
C16 C17 . 1.513(7) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 C18 . 1.491(10) ?
C17 H17A . .9700 ?
C17 H17B . .9700 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?