#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2202496.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_2202496
loop_
_publ_author_name
'Vembu, Nagarajan'
'Nallu, Maruthai'
'Spencer, Elinor C.'
'Howard, Judith A. K.'
_publ_section_title
;
2,4-Dinitrophenyl 3-nitrobenzenesulfonate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1387
_journal_page_last               o1389
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H7 N3 O9 S'
_chemical_formula_moiety         'C12 H7 N3 O9 S'
_chemical_formula_sum            'C12 H7 N3 O9 S'
_chemical_formula_weight         369.27
_chemical_melting_point          378.0(10)
_chemical_name_common            '2,4-dinitrophenyl m-nitrobenzenesulfonate'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.730(2)
_cell_length_b                   4.7374(3)
_cell_length_c                   10.7800(8)
_cell_measurement_temperature    120(2)
_cell_volume                     1416.16(17)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.732
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_chemical_melting_point' value '377-379' was changed to '378.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2202496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
C1 0.63940(7) 0.8435(4) 0.11796(18) 0.0177(4) Uani d . 1 . . C
C2 0.67868(8) 1.0065(4) 0.0840(2) 0.0219(5) Uani d . 1 . . C
H2 0.6760(7) 1.124(5) 0.013(2) 0.026 Uiso d . 1 . . H
C3 0.71927(8) 1.0039(5) 0.1583(2) 0.0242(5) Uani d . 1 . . C
H3 0.7474(9) 1.113(4) 0.134(2) 0.029 Uiso d . 1 . . H
C4 0.72028(7) 0.8437(4) 0.2661(2) 0.0194(4) Uani d . 1 . . C
H4 0.7483(9) 0.842(4) 0.315(2) 0.023 Uiso d . 1 . . H
C5 0.67987(7) 0.6855(4) 0.29759(19) 0.0146(4) Uani d . 1 . . C
C6 0.63895(8) 0.6804(4) 0.22407(19) 0.0175(4) Uani d . 1 . . C
H6 0.6131(8) 0.564(4) 0.250(2) 0.021 Uiso d . 1 . . H
C7 0.61813(7) 0.6853(4) 0.58859(19) 0.0154(4) Uani d . 1 . . C
C8 0.58006(8) 0.8235(4) 0.5321(2) 0.0179(4) Uani d . 1 . . C
H8 0.5841(7) 0.913(4) 0.469(2) 0.021 Uiso d . 1 . . H
C9 0.53528(8) 0.8283(4) 0.5895(2) 0.0188(5) Uani d . 1 . . C
H9 0.5118(8) 0.909(4) 0.551(2) 0.023 Uiso d . 1 . . H
C10 0.52982(7) 0.6906(4) 0.70080(19) 0.0166(4) Uani d . 1 . . C
C11 0.56676(7) 0.5508(4) 0.7602(2) 0.0181(4) Uani d . 1 . . C
H11 0.5631(8) 0.453(4) 0.831(2) 0.022 Uiso d . 1 . . H
C12 0.61079(7) 0.5526(4) 0.70134(18) 0.0155(4) Uani d . 1 . . C
S1 0.680852(17) 0.47848(9) 0.43241(5) 0.01655(11) Uani d . 1 . . S
N1 0.59615(6) 0.8425(4) 0.03865(17) 0.0234(4) Uani d . 1 . . N
N2 0.65165(6) 0.4156(4) 0.76543(17) 0.0200(4) Uani d . 1 . . N
N3 0.48240(6) 0.6976(4) 0.76390(18) 0.0238(4) Uani d . 1 . . N
O1 0.59276(5) 1.0242(3) -0.04173(15) 0.0303(4) Uani d . 1 . . O
O2 0.56581(5) 0.6588(4) 0.05693(15) 0.0279(4) Uani d . 1 . . O
O3 0.72932(5) 0.4132(3) 0.46165(14) 0.0247(4) Uani d . 1 . . O
O4 0.64466(5) 0.2683(3) 0.42225(15) 0.0211(3) Uani d . 1 . . O
O5 0.66457(5) 0.6961(3) 0.54078(13) 0.0179(3) Uani d . 1 . . O
O6 0.67106(6) 0.2177(3) 0.71487(15) 0.0339(4) Uani d . 1 . . O
O7 0.66216(6) 0.5114(3) 0.86734(14) 0.0299(4) Uani d . 1 . . O
O8 0.45300(5) 0.8714(3) 0.72981(15) 0.0321(4) Uani d . 1 . . O
O9 0.47545(6) 0.5267(4) 0.84620(17) 0.0437(5) Uani d . 1 . . O
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
C1 0.0152(11) 0.0196(11) 0.0182(11) 0.0031(9) -0.0017(8) -0.0035(8)
C2 0.0258(12) 0.0228(11) 0.0170(11) 0.0027(10) 0.0024(9) 0.0049(9)
C3 0.0216(12) 0.0256(12) 0.0255(12) -0.0049(10) 0.0046(9) 0.0056(10)
C4 0.0159(11) 0.0235(11) 0.0189(11) -0.0006(9) 0.0020(9) 0.0021(10)
C5 0.0151(10) 0.0144(10) 0.0142(10) 0.0048(9) 0.0024(8) 0.0031(8)
C6 0.0178(10) 0.0152(10) 0.0194(12) 0.0017(9) 0.0024(9) -0.0006(8)
C7 0.0152(10) 0.0149(10) 0.0160(11) -0.0028(8) 0.0035(8) -0.0025(8)
C8 0.0221(11) 0.0182(11) 0.0133(11) -0.0030(9) -0.0007(9) 0.0055(8)
C9 0.0163(11) 0.0203(11) 0.0197(11) 0.0007(9) -0.0049(8) 0.0009(9)
C10 0.0125(10) 0.0209(11) 0.0164(11) -0.0009(8) -0.0004(8) -0.0015(8)
C11 0.0194(11) 0.0215(11) 0.0134(11) -0.0022(9) 0.0007(9) 0.0019(9)
C12 0.0146(10) 0.0169(10) 0.0150(11) 0.0014(8) -0.0021(8) -0.0007(8)
S1 0.0162(2) 0.0174(2) 0.0160(2) 0.0025(2) 0.0025(2) 0.0041(2)
N1 0.0247(10) 0.0262(10) 0.0194(10) 0.0058(9) -0.0012(8) -0.0043(8)
N2 0.0179(9) 0.0263(9) 0.0159(9) -0.0004(8) 0.0014(8) 0.0062(8)
N3 0.0162(9) 0.0344(11) 0.0207(10) -0.0018(8) 0.0008(8) 0.0011(9)
O1 0.0361(9) 0.0296(8) 0.0253(10) 0.0083(7) -0.0088(7) 0.0082(7)
O2 0.0244(8) 0.0335(9) 0.0259(9) -0.0030(8) -0.0049(7) -0.0019(7)
O3 0.0200(8) 0.0312(8) 0.0230(9) 0.0079(6) 0.0020(6) 0.0093(6)
O4 0.0256(8) 0.0152(6) 0.0227(8) -0.0018(6) 0.0045(7) 0.0025(6)
O5 0.0136(7) 0.0221(8) 0.0181(8) -0.0027(6) 0.0023(6) 0.0015(6)
O6 0.0330(9) 0.0402(10) 0.0286(10) 0.0214(8) -0.0008(8) -0.0027(8)
O7 0.0291(8) 0.0388(9) 0.0218(9) 0.0056(7) -0.0101(7) 0.0005(7)
O8 0.0187(8) 0.0411(9) 0.0364(11) 0.0112(7) 0.0041(7) 0.0068(8)
O9 0.0219(9) 0.0711(13) 0.0382(12) 0.0029(9) 0.0073(8) 0.0315(10)
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
C1 C6 . 1.380(3) ?
C1 C2 . 1.385(3) ?
C1 N1 . 1.473(3) y
C2 C3 . 1.382(3) ?
C2 H2 . 0.95(2) ?
C3 C4 . 1.388(3) ?
C3 H3 . 0.97(2) ?
C4 C5 . 1.390(3) ?
C4 H4 . 0.94(2) ?
C5 C6 . 1.384(3) ?
C5 S1 . 1.753(2) y
C6 H6 . 0.95(2) ?
C7 C8 . 1.383(3) ?
C7 C12 . 1.384(3) ?
C7 O5 . 1.388(2) ?
C8 C9 . 1.387(3) ?
C8 H8 . 0.81(2) ?
C9 C10 . 1.374(3) ?
C9 H9 . 0.86(2) ?
C10 C11 . 1.378(3) ?
C10 N3 . 1.481(2) y
C11 C12 . 1.376(3) ?
C11 H11 . 0.90(2) ?
C12 N2 . 1.477(2) y
S1 O3 . 1.4147(15) y
S1 O4 . 1.4182(13) y
S1 O5 . 1.6222(15) y
N1 O1 . 1.225(2) y
N1 O2 . 1.227(2) y
N2 O6 . 1.211(2) y
N2 O7 . 1.224(2) y
N3 O8 . 1.216(2) y
N3 O9 . 1.216(2) y