data_2012950
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o565
_journal_page_last  o567
_publ_section_title
;
1,1'-Di(hydrazinocarbonylmethyl)-2,2'-biimidazole hydrate and
1,1'-di[2-(hydrazinocarbonyl)ethyl]-2,2'-biimidazole
;
loop_
_publ_author_name
  'Barnett, W. Mark'
  'Baughman, Russell G.'
  'Secondo, Paula M.'
  'Hermansen, Charles J.'
_chemical_formula_moiety  'C10 H14 N8 O2, H2 O'
_chemical_formula_sum  'C10 H16 N8 O3'
_chemical_formula_iupac  'C10 H14 N8 O2, H2 O'
_chemical_formula_weight  296.29
_symmetry_cell_setting  'Tetragonal'
_symmetry_space_group_name_H-M  'I 41'
_symmetry_space_group_name_Hall  'I 4bw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-y, x+1/2, z+1/4'
  'y+1/2, -x, z+3/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, -y+1, z+1'
  '-y+1/2, x+1, z+3/4'
  'y+1, -x+1/2, z+5/4'
_cell_length_a  9.7451(3)
_cell_length_b  9.7451(3)
_cell_length_c  14.1764(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1346.30(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.462
_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_disorder_group
_atom_site_type_symbol
  O1 0.5130(2) 0.2547(2) 0.5599(2) 0.0384(5) Uani d . 1 . O
  O2 0.5000 0.0000 0.41219(13) 0.0676(13) Uani d SD 1 . O
  H2A 0.503(6) 0.0691(2) 0.3757(3) 0.080 Uiso d D 1 . H
  N1 0.4009(2) 0.3361(2) 0.7275(2) 0.0314(5) Uani d . 1 . N
  N2 0.3170(3) 0.5473(3) 0.7237(3) 0.0395(7) Uani d . 1 . N
  N3 0.6668(2) 0.1164(3) 0.6313(3) 0.0338(6) Uani d . 1 . N
  H3A 0.6945(2) 0.0809(3) 0.6870(3) 0.080 Uiso d R 1 . H
  N4 0.7422(3) 0.0819(3) 0.5499(2) 0.0402(6) Uani d . 1 . N
  H4D 0.6858(3) 0.0402(3) 0.5084(2) 0.080 Uiso d R 1 . H
  H4C 0.7767(3) 0.1584(3) 0.5234(2) 0.080 Uiso d R 1 . H
  C1 0.4306(3) 0.4728(3) 0.7275(3) 0.0302(6) Uani d . 1 . C
  C2 0.2607(3) 0.3242(3) 0.7222(3) 0.0397(7) Uani d . 1 . C
  H2 0.2071(3) 0.2414(3) 0.7198(3) 0.080 Uiso d R 1 . H
  C3 0.2128(3) 0.4538(4) 0.7201(3) 0.0448(8) Uani d . 1 . C
  H3 0.1173(3) 0.4782(4) 0.7174(3) 0.080 Uiso d R 1 . H
  C4 0.4940(3) 0.2194(3) 0.7275(3) 0.0320(7) Uani d . 1 . C
  H4A 0.4453(3) 0.1374(3) 0.7450(3) 0.080 Uiso d R 1 . H
  H4B 0.5650(3) 0.2348(3) 0.7735(3) 0.080 Uiso d R 1 . H
  C5 0.5589(3) 0.2002(3) 0.6308(3) 0.0276(6) Uani d . 1 . C
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 0.0381(11) 0.0450(13) 0.0321(11) 0.0104(9) 0.0037(10) 0.0089(10)
  O2 0.099(3) 0.058(2) 0.046(2) -0.025(2) 0.000 0.000
  N1 0.0289(12) 0.0284(12) 0.0367(13) -0.0004(10) 0.0056(11) -0.0003(12)
  N2 0.0298(13) 0.0344(14) 0.054(2) 0.0040(10) 0.0030(13) -0.0013(14)
  N3 0.0335(13) 0.0349(14) 0.0331(12) 0.0082(11) 0.0011(11) 0.0030(11)
  N4 0.0372(14) 0.0402(15) 0.0430(15) 0.0095(10) 0.0067(13) -0.0004(13)
  C1 0.0301(14) 0.0284(14) 0.032(2) 0.0004(12) 0.0007(14) -0.0002(13)
  C2 0.0294(15) 0.041(2) 0.049(2) -0.0050(14) 0.0074(15) -0.005(2)
  C3 0.0250(14) 0.046(2) 0.063(2) -0.0011(14) 0.006(2) -0.005(2)
  C4 0.036(2) 0.0238(14) 0.036(2) 0.0007(11) 0.0063(15) 0.0053(13)
  C5 0.0276(14) 0.0228(15) 0.0324(15) -0.0033(11) 0.0004(13) 0.0030(12)
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
  O1 C5 . 1.222(4) yes
  O2 H2A . 0.850(5) ?
  N1 C1 . 1.364(4) ?
  N1 C2 . 1.374(4) ?
  N1 C4 . 1.455(3) yes
  N2 C1 . 1.325(4) ?
  N2 C3 . 1.366(4) ?
  N3 C5 . 1.331(4) yes
  N3 N4 . 1.410(4) yes
  N3 H3A . 0.90 ?
  N4 H4D . 0.90 ?
  N4 H4C . 0.90 ?
  C1 C1 6_554 1.453(5) yes
  C2 C3 . 1.346(5) ?
  C2 H2 . 0.96 ?
  C3 H3 . 0.96 ?
  C4 C5 . 1.521(4) yes
  C4 H4A . 0.96 ?
  C4 H4B . 0.96 ?