data_2202153
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o550
_journal_page_last  o552
_publ_section_title
;
3,5-Dinitroxytricyclo[2.2.1.0^2,6^]heptane
;
loop_
_publ_author_name
  'Sema \"Ozt\"urk'
  'B\"ulent B\"uy\"ukk\?idan'
  'Ramazan Erenler '
  'Mehmet Akkurt'
  'Osman \,Cakmak'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'C7 H7 N2 O6'
_chemical_formula_sum  'C7 H7 N2 O6'
_chemical_formula_iupac  'C7 H7 N2 O6'
_chemical_formula_weight  215.15
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,1/2+z
  -x,y,z
  x,-y,1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2-y,1/2+z
  1/2-x,1/2+y,z
  1/2+x,1/2-y,1/2+z
_cell_length_a  13.4146(9)
_cell_length_b  6.6414(5)
_cell_length_c  10.0118(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  891.97(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.602
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  O1 0.09919(13) 0.3326(3) -0.1242(2) 0.0395(8) Uani . . 1.000 O
  O2 0.1928(2) 0.3300(5) -0.2994(3) 0.0630(10) Uani . . 1.000 O
  O3 0.2510(2) 0.1972(4) -0.1175(4) 0.0640(11) Uani . . 1.000 O
  N1 0.1888(2) 0.2810(4) -0.1851(3) 0.0428(10) Uani . . 1.000 N
  C1 0.0892(2) 0.2661(4) 0.0132(3) 0.0344(10) Uani . . 1.000 C
  C2 0.0559(2) 0.0535(5) 0.0289(4) 0.0392(11) Uani . . 1.000 C
  C3 0.00000 0.0464(8) 0.1590(5) 0.0443(16) Uani . . 1.000 C
  C4 0.00000 0.2629(7) 0.2134(6) 0.0460(17) Uani . . 1.000 C
  C5 0.00000 0.3707(7) 0.0772(5) 0.0363(14) Uani . . 1.000 C
  H1A 0.14888 0.29156 0.06311 0.0413 Uiso . . 1.000 H
  H2A 0.09476 -0.05742 -0.00351 0.0470 Uiso . . 1.000 H
  H3A 0.00000 -0.06945 0.21613 0.0533 Uiso . . 1.000 H
  H4A 0.05854 0.29235 0.26473 0.0552 Uiso . . 0.500 H
  H5A 0.00000 0.51504 0.07740 0.0436 Uiso . . 1.000 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
  O1 0.0189(10) 0.0524(15) 0.0472(14) 0.0014(8) 0.0059(10) 0.0045(11)
  O2 0.0544(16) 0.084(2) 0.0507(17) 0.0037(14) 0.0209(13) 0.0039(16)
  O3 0.0330(14) 0.079(2) 0.080(2) 0.0200(13) 0.0061(15) 0.006(2)
  N1 0.0275(14) 0.0430(17) 0.058(2) 0.0007(11) 0.0117(13) -0.0039(14)
  C1 0.0207(14) 0.0418(18) 0.0407(19) 0.0025(12) -0.0038(13) -0.0010(14)
  C2 0.0354(18) 0.0394(18) 0.0427(19) 0.0083(13) 0.0002(15) 0.0001(14)
  C3 0.038(2) 0.055(3) 0.040(3) 0.0000 0.0000 0.011(2)
  C4 0.041(3) 0.054(3) 0.043(3) 0.0000 0.0000 -0.008(2)
  C5 0.030(2) 0.035(2) 0.044(3) 0.0000 0.0000 -0.0044(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 N1 . . 1.391(3) yes
  O1 C1 . . 1.451(4) yes
  O2 N1 . . 1.191(4) yes
  O3 N1 . . 1.210(4) yes
  C1 C2 . . 1.489(4) yes
  C1 C5 . . 1.525(4) yes
  C2 C3 . . 1.504(6) yes
  C2 C2 . 3_555 1.500(4) no
  C3 C4 . . 1.538(7) yes
  C4 C5 . . 1.540(8) yes
  C1 H1A . . 0.9588 no
  C2 H2A . . 0.9590 no
  C3 H3A . . 0.9587 no
  C4 H4A . . 0.9587 no
  C5 H5A . . 0.9586 no