#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012449.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_2012449
loop_
_publ_author_name
'Usman, Anwar'
'Chantrapromma, Suchada'
'Fun, Hoong-Kun'
_publ_section_title
;
Structure of barium(II)-2,4-dinitrophenolate-18-crown-6 at 183K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m45
_journal_page_last               m47
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C24 H30 Ba N4 O16'
_chemical_formula_sum            'C24 H30 Ba N4 O16'
_chemical_formula_weight         767.86
_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                 91.9210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2679(3)
_cell_length_b                   15.0351(7)
_cell_length_c                   13.3607(6)
_cell_measurement_temperature    183(2)
_cell_volume                     1459.10(10)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.748
_[local]_cod_cif_authors_sg_H-M  'P 21/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               2012449
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_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
Ba1 .0000 .0000 .0000 .0125(2) Uani d S 1 . . Ba
N1 .1218(5) .1190(2) -.2599(3) .0187(8) Uani d . 1 . . N
N2 .2752(6) -.0140(3) -.5750(3) .0209(9) Uani d . 1 . . N
O1 .2488(4) -.13670(17) .0500(2) .0178(6) Uani d . 1 . . O
O2 .2993(4) .0331(2) .1235(2) .0213(7) Uani d . 1 . . O
O3 .0967(4) .17951(18) .05062(19) .0153(6) Uani d . 1 . . O
O4 .1438(4) -.0586(2) -.1707(2) .0229(7) Uani d . 1 . . O
O5 .1170(5) .1179(2) -.1670(2) .0364(9) Uani d . 1 . . O
O6 .0961(5) .18845(19) -.3068(2) .0345(8) Uani d . 1 . . O
O7 .2742(6) .0609(2) -.6084(3) .0365(9) Uani d . 1 . . O
O8 .3094(6) -.0809(2) -.6224(3) .0383(9) Uani d . 1 . . O
C1 .1755(6) -.2250(3) .0438(3) .0206(9) Uani d . 1 . . C
H1A .0981 -.2363 .0992 .025 Uiso d R 1 . . H
H1B .2739 -.2676 .0459 .025 Uiso d R 1 . . H
C2 .3516(7) -.1227(3) .1399(4) .0236(10) Uani d . 1 . . C
H2A .4438 -.1680 .1488 .028 Uiso d R 1 . . H
H2B .2700 -.1263 .1948 .028 Uiso d R 1 . . H
C3 .4383(6) -.0323(3) .1399(3) .0225(10) Uani d . 1 . . C
H3A .5030 -.0216 .2026 .027 Uiso d R 1 . . H
H3B .5251 -.0296 .0874 .027 Uiso d R 1 . . H
C4 .3663(7) .1225(3) .1351(4) .0234(10) Uani d . 1 . . C
H4A .4395 .1385 .0785 .028 Uiso calc R 1 . . H
H4B .4436 .1270 .1955 .028 Uiso calc R 1 . . H
C5 .2060(6) .1840(3) .1415(3) .0223(10) Uani d . 1 . . C
H5A .1325 .1670 .1968 .027 Uiso d R 1 . . H
H5B .2481 .2438 .1524 .027 Uiso d R 1 . . H
C6 -.0655(6) .2336(3) .0540(3) .0168(9) Uani d . 1 . . C
H6A -.0311 .2946 .0646 .020 Uiso d R 1 . . H
H6B -.1388 .2151 .1087 .020 Uiso d R 1 . . H
C7 .1684(5) -.0467(3) -.2621(3) .0141(9) Uani d . 1 . . C
C8 .2086(6) -.1204(3) -.3275(3) .0203(9) Uani d . 1 . . C
H8A .2110 -.1792 -.2994 .024 Uiso d R 1 . . H
C9 .2418(6) -.1110(3) -.4267(3) .0211(9) Uani d . 1 . . C
H9A .2708 -.1619 -.4665 .025 Uiso d R 1 . . H
C10 .2354(6) -.0256(3) -.4697(3) .0164(9) Uani d . 1 . . C
C11 .1942(5) .0477(3) -.4137(3) .0163(9) Uani d . 1 . . C
H11A .1889 .1054 -.4444 .020 Uiso d R 1 . . H
C12 .1607(5) .0391(3) -.3133(3) .0158(9) Uani d . 1 . . C
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
Ba1 .0155(3) .0105(3) .0113(3) -.00006(11) -.00364(16) -.00219(11)
N1 .0204(18) .0196(19) .0160(18) .0003(15) .0016(15) -.0022(15)
N2 .030(2) .026(2) .006(2) .0006(17) -.0012(18) -.0023(16)
O1 .0248(16) .0129(14) .0151(14) .0003(12) -.0070(12) -.0002(12)
O2 .0187(16) .0152(16) .0292(18) -.0014(13) -.0105(13) -.0033(14)
O3 .0211(14) .0163(14) .0084(13) .0016(12) -.0023(11) -.0031(11)
O4 .0301(17) .0239(16) .0148(16) -.0015(13) .0039(13) .0033(13)
O5 .066(2) .0265(18) .0167(17) .0066(17) .0068(17) -.0061(14)
O6 .056(2) .0124(16) .0355(19) .0061(15) .0069(17) .0026(15)
O7 .069(3) .023(2) .0173(17) -.0010(18) .0076(17) .0075(15)
O8 .064(3) .029(2) .0220(18) .0082(18) .0015(17) -.0057(16)
C1 .028(2) .011(2) .022(2) .0013(17) -.0059(19) .0015(18)
C2 .025(2) .022(3) .023(2) .0032(19) -.014(2) .001(2)
C3 .019(2) .026(2) .022(2) .003(2) -.0101(19) -.002(2)
C4 .021(2) .018(2) .030(3) -.0059(19) -.009(2) -.003(2)
C5 .022(2) .018(2) .026(2) -.0056(18) -.0055(19) -.0070(19)
C6 .025(2) .0141(19) .0116(19) .0021(17) -.0018(17) -.0026(16)
C7 .013(2) .017(2) .012(2) -.0040(16) -.0014(16) .0009(17)
C8 .025(2) .013(2) .022(2) -.0002(17) -.0007(19) .0023(18)
C9 .025(2) .015(2) .023(2) .0021(17) -.0001(19) -.0049(18)
C10 .022(2) .021(2) .006(2) .000(2) -.0016(17) -.0005(18)
C11 .017(2) .012(2) .020(2) -.0024(16) -.0038(17) .0019(17)
C12 .013(2) .013(2) .022(2) -.0019(16) -.0041(17) -.0002(19)
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
Ba1 O4 . 2.689(3) yes
Ba1 O4 3 2.689(3) no
Ba1 O2 3 2.732(3) no
Ba1 O2 . 2.732(3) yes
Ba1 O1 . 2.804(3) yes
Ba1 O1 3 2.804(3) no
Ba1 O3 3 2.864(3) no
Ba1 O3 . 2.864(3) yes
Ba1 O5 3 2.995(3) no
Ba1 O5 . 2.995(3) yes
N1 O6 . 1.229(4) yes
N1 O5 . 1.242(4) yes
N1 C12 . 1.431(5) yes
N2 O7 . 1.212(5) yes
N2 O8 . 1.218(5) yes
N2 C10 . 1.456(6) yes
O1 C2 . 1.409(5) yes
O1 C1 . 1.432(5) yes
O2 C3 . 1.422(6) yes
O2 C4 . 1.436(5) yes
O3 C5 . 1.430(5) yes
O3 C6 . 1.434(5) yes
O4 C7 . 1.252(5) yes
C1 C6 3 1.514(6) yes
C1 H1A . .9601 ?
C1 H1B . .9600 ?
C2 C3 . 1.498(7) yes
C2 H2A . .9600 ?
C2 H2B . .9600 ?
C3 H3A . .9600 ?
C3 H3B . .9600 ?
C4 C5 . 1.492(6) yes
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 H5A . .9599 ?
C5 H5B . .9600 ?
C6 C1 3 1.514(6) no
C6 H6A . .9600 ?
C6 H6B . .9600 ?
C7 C8 . 1.448(6) yes
C7 C12 . 1.459(6) yes
C8 C9 . 1.363(6) yes
C8 H8A . .9600 ?
C9 C10 . 1.407(6) yes
C9 H9A . .9600 ?
C10 C11 . 1.370(6) yes
C11 C12 . 1.378(6) yes
C11 H11A . .9600 ?