#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014391.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_2014391
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o26
_journal_page_last  o29
_publ_section_title
;
Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl
3,5-dinitrobenzoate, and a three-dimensional framework containing double and
sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120K
;
loop_
_publ_author_name
  'Vasconcelos, Thatyana R. A.'
  'de Souza, Marcus V. N.'
  'Wardell, Solange M. S. V.'
  'Wardell, James L.'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C10 H10 N2 O6'
_chemical_formula_sum  'C10 H10 N2 O6'
_chemical_formula_iupac  'C10 H10 N2 O6'
_chemical_formula_weight  254.20
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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'
_cell_length_a  9.7037(3)
_cell_length_b  5.7152(2)
_cell_length_c  20.4739(9)
_cell_angle_alpha  90.00
_cell_angle_beta  95.504(2)
_cell_angle_gamma  90.00
_cell_volume  1130.22(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.494
_diffrn_ambient_temperature  120(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
  O1 0.27425(9) 0.16199(16) 0.63304(5) 0.0258(2) Uani d . 1 . . O
  O11 0.32924(8) 0.47435(15) 0.57331(4) 0.0207(2) Uani d . 1 . . O
  O31 0.63611(10) 1.06799(16) 0.67549(5) 0.0288(2) Uani d . 1 . . O
  O32 0.67594(9) 1.08403(16) 0.78148(5) 0.0261(2) Uani d . 1 . . O
  O51 0.52347(10) 0.45491(17) 0.91396(5) 0.0314(3) Uani d . 1 . . O
  O52 0.41232(9) 0.16298(16) 0.86658(5) 0.0288(2) Uani d . 1 . . O
  N3 0.62359(10) 0.99248(18) 0.73064(6) 0.0208(2) Uani d . 1 . . N
  N5 0.46624(10) 0.35684(19) 0.86574(5) 0.0217(3) Uani d . 1 . . N
  C1 0.39856(12) 0.4773(2) 0.68655(6) 0.0178(3) Uani d . 1 . . C
  C2 0.47145(11) 0.6845(2) 0.68063(6) 0.0184(3) Uani d . 1 . . C
  C3 0.54042(11) 0.7796(2) 0.73684(6) 0.0180(3) Uani d . 1 . . C
  C4 0.53871(11) 0.6808(2) 0.79833(6) 0.0192(3) Uani d . 1 . . C
  C5 0.46452(12) 0.4756(2) 0.80192(6) 0.0182(3) Uani d . 1 . . C
  C6 0.39433(11) 0.3724(2) 0.74748(6) 0.0183(3) Uani d . 1 . . C
  C11 0.32647(11) 0.3529(2) 0.62836(6) 0.0184(3) Uani d . 1 . . C
  C12 0.25439(13) 0.3717(2) 0.51385(6) 0.0240(3) Uani d . 1 . . C
  C13 0.21072(19) 0.5760(3) 0.47026(8) 0.0435(4) Uani d . 1 . . C
  C14 0.35003(15) 0.2029(3) 0.48437(8) 0.0357(4) Uani d . 1 . . C
  H2 0.4739 0.7588 0.6392 0.022 Uiso calc R 1 . . H
  H4 0.5861 0.7504 0.8362 0.023 Uiso calc R 1 . . H
  H6 0.3439 0.2316 0.7517 0.022 Uiso calc R 1 . . H
  H12 0.1705 0.2865 0.5260 0.029 Uiso calc R 1 . . H
  H13A 0.1584 0.6876 0.4946 0.065 Uiso calc R 1 . . H
  H13B 0.1523 0.5203 0.4317 0.065 Uiso calc R 1 . . H
  H13C 0.2930 0.6533 0.4561 0.065 Uiso calc R 1 . . H
  H14A 0.4342 0.2852 0.4745 0.053 Uiso calc R 1 . . H
  H14B 0.3036 0.1374 0.4438 0.053 Uiso calc R 1 . . H
  H14C 0.3746 0.0762 0.5156 0.053 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
  C1 0.0150(5) 0.0180(6) 0.0205(7) 0.0023(5) 0.0023(5) -0.0018(5)
  C2 0.0164(5) 0.0184(6) 0.0211(6) 0.0023(5) 0.0045(5) 0.0007(5)
  C3 0.0145(5) 0.0142(6) 0.0257(7) 0.0004(5) 0.0042(5) -0.0016(5)
  N3 0.0171(5) 0.0175(5) 0.0283(6) -0.0001(4) 0.0043(4) -0.0031(4)
  O31 0.0308(5) 0.0251(5) 0.0311(6) -0.0060(4) 0.0072(4) 0.0035(4)
  O32 0.0231(4) 0.0227(5) 0.0325(6) -0.0042(4) 0.0028(4) -0.0069(4)
  C4 0.0153(5) 0.0197(6) 0.0225(7) 0.0017(5) 0.0015(5) -0.0039(5)
  C5 0.0160(5) 0.0191(6) 0.0197(7) 0.0035(5) 0.0031(4) 0.0008(5)
  N5 0.0179(5) 0.0251(6) 0.0219(6) 0.0005(4) 0.0007(4) 0.0020(5)
  O51 0.0359(5) 0.0350(6) 0.0216(5) -0.0047(4) -0.0061(4) 0.0003(4)
  O52 0.0301(5) 0.0267(5) 0.0296(6) -0.0074(4) 0.0029(4) 0.0062(4)
  C6 0.0142(5) 0.0165(6) 0.0247(7) 0.0008(5) 0.0038(5) 0.0002(5)
  C11 0.0147(5) 0.0192(6) 0.0214(7) 0.0002(5) 0.0026(5) -0.0004(5)
  O1 0.0279(5) 0.0233(5) 0.0257(5) -0.0080(4) 0.0008(4) 0.0003(4)
  O11 0.0235(4) 0.0212(5) 0.0170(5) -0.0038(4) 0.0001(3) -0.0005(3)
  C12 0.0267(6) 0.0248(7) 0.0193(7) -0.0063(5) -0.0032(5) -0.0014(5)
  C13 0.0634(11) 0.0327(8) 0.0302(9) -0.0079(8) -0.0173(8) 0.0055(7)
  C14 0.0374(8) 0.0390(8) 0.0313(8) -0.0078(7) 0.0065(6) -0.0141(7)
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 . 1.3883(17) no
  C1 C2 . 1.3907(17) no
  C1 C11 . 1.5014(17) no
  C2 C3 . 1.3856(17) no
  C2 H2 . 0.95 no
  C3 C4 . 1.3813(17) no
  C3 N3 . 1.4721(16) no
  N3 O31 . 1.2257(14) no
  N3 O32 . 1.2303(14) no
  C4 C5 . 1.3819(17) no
  C4 H4 . 0.95 no
  C5 C6 . 1.3815(17) no
  C5 N5 . 1.4710(16) no
  N5 O51 . 1.2216(14) no
  N5 O52 . 1.2261(14) no
  C6 H6 . 0.95 no
  C11 O1 . 1.2109(15) no
  C11 O11 . 1.3260(15) no
  O11 C12 . 1.4778(15) no
  C12 C14 . 1.505(2) no
  C12 C13 . 1.5058(19) no
  C12 H12 . 1.00 no
  C13 H13A . 0.98 no
  C13 H13B . 0.98 no
  C13 H13C . 0.98 no
  C14 H14A . 0.98 no
  C14 H14B . 0.98 no
  C14 H14C . 0.98 no