#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011975.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_2011975
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  600
_journal_page_last  603
_publ_section_title
;
Soft C-H...O hydrogen bonds in methyl 2,4-dinitrobenzenesulfenate:
sheets built from R^2^~2~(10) and R^6^~6~(42) rings
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Cannon, Debbie'
  'Low, John N.'
  'McWilliam, Susan A.'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C7 H6 N2 O5 S'
_chemical_formula_sum  'C7 H6 N2 O5 S'
_chemical_formula_weight  230.20
_symmetry_cell_setting  monoclinic
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  4.0413(2)
_cell_length_b  16.6702(10)
_cell_length_c  14.0749(8)
_cell_angle_alpha  90
_cell_angle_beta  97.1830(10)
_cell_angle_gamma  90
_cell_volume  940.77(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.625
_diffrn_ambient_temperature  295(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  -.1474(3)  .76321(10)  .51697(10)  .0401(3) Uani d . 1 . . C
  S1  -.29309(10)  .85383(3)  .46521(3)  .05327(16) Uani d . 1 . . S
  O1  -.4346(3)  .89634(8)  .55651(10)  .0618(4) Uani d . 1 . . O
  C7  -.1966(6)  .94450(13)  .61738(16)  .0692(6) Uani d . 1 . . C
  C2  .0124(4)  .70494(10)  .46748(10)  .0422(3) Uani d . 1 . . C
  N2  .0589(4)  .71954(10)  .36886(9)  .0545(4) Uani d . 1 . . N
  O21  -.0662(4)  .78125(10)  .33211(8)  .0665(4) Uani d . 1 . . O
  O22  .2229(5)  .67316(11)  .32747(10)  .0921(6) Uani d . 1 . . O
  C3  .1306(4)  .63358(10)  .50802(11)  .0445(4) Uani d . 1 . . C
  C4  .0846(4)  .61974(10)  .60154(11)  .0438(3) Uani d . 1 . . C
  N4  .2140(4)  .54539(10)  .64745(11)  .0600(4) Uani d . 1 . . N
  O41  .3590(5)  .49897(10)  .60188(14)  .0920(5) Uani d . 1 . . O
  O42  .1735(5)  .53473(11)  .73044(12)  .0984(6) Uani d . 1 . . O
  C5  -.0760(4)  .67448(11)  .65373(10)  .0463(4) Uani d . 1 . . C
  C6  -.1897(4)  .74511(11)  .61237(10)  .0451(4) Uani d . 1 . . C
  H71  -.0015  .9131  .6377  .104 Uiso calc R 1 . . H
  H72  -.2952  .9619  .6724  .104 Uiso calc R 1 . . H
  H73  -.1352  .9904  .5823  .104 Uiso calc R 1 . . H
  H3  .2373  .5962  .4733  .053 Uiso calc R 1 . . H
  H5  -.1066  .6633  .7168  .056 Uiso calc R 1 . . H
  H6  -.2968  .7818  .6479  .054 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  .0337(7)  .0512(9)  .0349(6)  -.0043(6)  .0021(5)  -.0028(6)
  S1  .0496(2)  .0592(3)  .0499(2)  .00549(19)  .00178(17)  .00340(19)
  O1  .0497(6)  .0645(8)  .0723(8)  .0088(6)  .0121(6)  -.0067(7)
  C7  .0762(13)  .0595(12)  .0748(13)  -.0020(10)  .0211(11)  -.0164(10)
  C2  .0409(7)  .0568(9)  .0296(6)  -.0064(7)  .0064(5)  -.0038(6)
  N2  .0602(9)  .0712(10)  .0333(6)  -.0015(7)  .0111(6)  -.0011(6)
  O21  .0737(9)  .0853(10)  .0399(6)  .0071(7)  .0049(6)  .0121(6)
  O22  .1339(15)  .1009(13)  .0502(7)  .0296(11)  .0456(9)  -.0002(8)
  C3  .0447(8)  .0489(9)  .0409(7)  -.0031(7)  .0094(6)  -.0062(6)
  C4  .0425(7)  .0484(9)  .0403(7)  -.0072(6)  .0046(6)  .0016(6)
  N4  .0616(9)  .0586(10)  .0601(9)  -.0031(8)  .0081(7)  .0094(8)
  O41  .1170(13)  .0693(10)  .0941(11)  .0315(10)  .0303(10)  .0129(9)
  O42  .1372(16)  .0921(13)  .0704(10)  .0226(11)  .0310(11)  .0377(9)
  C5  .0470(8)  .0607(10)  .0316(6)  -.0096(7)  .0064(6)  -.0020(6)
  C6  .0441(8)  .0552(10)  .0371(7)  -.0032(7)  .0097(6)  -.0076(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
  C1 C2 . 1.399(2) y
  C2 C3 . 1.379(2) y
  C3 C4 . 1.372(2) y
  C4 C5 . 1.383(2) y
  C5 C6 . 1.367(2) y
  C1 C6 . 1.407(2) y
  C2 N2 . 1.4445(19) y
  C4 N4 . 1.464(2) y
  N2 O21 . 1.231(2) y
  N2 O22 . 1.214(2) y
  N4 O41 . 1.203(2) y
  N4 O42 . 1.213(2) y
  C1 S1 . 1.7471(17) y
  S1 O1 . 1.6322(13) y
  O1 C7 . 1.448(2) y
  C3 H3 .  .930 no
  C5 H5 .  .930 no
  C6 H6 .  .930 no
  C7 H71 .  .960 no
  C7 H72 .  .960 no
  C7 H73 .  .960 no