data_2202478
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1226
_journal_page_last  o1227
_publ_section_title
;
2,3,5,6-Tetrahydroxy-1,4-dinitrocyclohexane dihydrate
;
loop_
_publ_author_name
  'Gilardi, Richard'
  'Evans, Robin N.'
_chemical_formula_moiety  'C6 H10 N2 O8, 2H2 O'
_chemical_formula_sum  'C6 H14 N2 O10'
_chemical_formula_iupac  'C6 H10 N2 O8, 2H2 O'
_chemical_formula_weight  274.19
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  4.7309(5)
_cell_length_b  7.8835(9)
_cell_length_c  8.0592(9)
_cell_angle_alpha  65.180(2)
_cell_angle_beta  86.143(2)
_cell_angle_gamma  85.995(2)
_cell_volume  271.91(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  93(2)
_exptl_crystal_density_diffrn  1.674
_diffrn_ambient_temperature  93(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 0.4621(3) 0.0855(2) 0.1334(2) 0.0119(3) Uani d . 1 . . C
  H1A 0.5494 0.1282 0.2181 0.014 Uiso calc R 1 . . H
  O1 0.1624(2) 0.10772(17) 0.14720(16) 0.0148(3) Uani d . 1 . . O
  H1H 0.121(4) 0.207(3) 0.167(3) 0.022 Uiso d . 1 . . H
  C2 0.5768(3) 0.1966(2) -0.0627(2) 0.0120(3) Uani d . 1 . . C
  H2A 0.7887 0.1840 -0.0666 0.014 Uiso calc R 1 . . H
  O2 0.4895(2) 0.38755(16) -0.11657(16) 0.0153(3) Uani d . 1 . . O
  H2H 0.626(5) 0.450(3) -0.146(3) 0.023 Uiso d . 1 . . H
  C3 0.4625(3) 0.1227(2) -0.1897(2) 0.0125(3) Uani d . 1 . . C
  H3A 0.2514 0.1426 -0.1903 0.015 Uiso calc R 1 . . H
  N3 0.5841(3) 0.22559(19) -0.38254(18) 0.0143(3) Uani d . 1 . . N
  O3A 0.8056(2) 0.30722(17) -0.40633(16) 0.0203(3) Uani d . 1 . . O
  O3B 0.4568(2) 0.21747(18) -0.50704(16) 0.0217(3) Uani d . 1 . . O
  O1W 0.0215(2) 0.41843(17) 0.21501(18) 0.0149(3) Uani d . 1 . . O
  H1W -0.128(5) 0.476(3) 0.172(3) 0.022 Uiso d . 1 . . H
  H2W -0.015(4) 0.391(3) 0.324(3) 0.022 Uiso d . 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 0.0107(6) 0.0133(7) 0.0137(8) -0.0024(5) 0.0010(5) -0.0075(6)
  O1 0.0109(5) 0.0159(6) 0.0200(6) -0.0010(4) 0.0025(4) -0.0102(5)
  C2 0.0108(6) 0.0111(7) 0.0150(8) -0.0022(5) 0.0020(5) -0.0064(6)
  O2 0.0140(5) 0.0105(6) 0.0208(6) -0.0028(4) 0.0020(4) -0.0061(5)
  C3 0.0123(6) 0.0140(8) 0.0101(7) -0.0019(6) 0.0021(5) -0.0042(6)
  N3 0.0159(6) 0.0142(7) 0.0127(7) -0.0004(5) 0.0002(5) -0.0058(6)
  O3A 0.0190(6) 0.0237(7) 0.0175(6) -0.0095(5) 0.0049(4) -0.0075(5)
  O3B 0.0243(6) 0.0276(7) 0.0139(6) -0.0036(5) -0.0017(5) -0.0087(5)
  O1W 0.0141(5) 0.0158(6) 0.0144(6) -0.0002(4) 0.0013(4) -0.0064(5)
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 O1 . 1.4192(17) ?
  C1 C3 2_655 1.530(2) ?
  C1 C2 . 1.532(2) ?
  C1 H1A . 1.00 ?
  O1 H1H . 0.87(2) ?
  C2 O2 . 1.4188(18) ?
  C2 C3 . 1.517(2) ?
  C2 H2A . 1.00 ?
  O2 H2H . 0.80(2) ?
  C3 N3 . 1.5136(19) ?
  C3 C1 2_655 1.530(2) ?
  C3 H3A . 1.00 ?
  N3 O3A . 1.2300(17) ?
  N3 O3B . 1.2303(18) ?
  O1W H1W . 0.83(2) ?
  O1W H2W . 0.82(2) ?