#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008377.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_2008377
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  689
_journal_page_last  691
_publ_section_title
;
1-Acetyl-2-(3,3-dimethyl-2-butylidene)hydrazine:
a monoclinic crystal structure with local orthorhombic pseudo-symmetry.
;
loop_
_publ_author_name
  'Bats, Jan W.'
  'Grundl, Marc A.'
  'Hashmi, A. Stephen K.'
_chemical_formula_sum  'C8 H16 N2 O'
_chemical_formula_weight  156.23
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_h-m  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.5516(15)
_cell_length_b  7.6362(7)
_cell_length_c  19.828(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.049(11)
_cell_angle_gamma  90.00
_cell_volume  1895.7(4)
_cell_formula_units_z  8
_cell_measurement_temperature  134
_exptl_crystal_density_diffrn  1.095
_refine_ls_R_factor_obs  0.063
_refine_ls_wR_factor_obs  0.053
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
  O1 0.37142(7) 0.46670(10)
  0.02253(4) 0.0262(4) Uani ?
  O2 0.13357(6) 0.96600(10)
  0.02472(4) 0.0262(4) Uani ?
  N1 0.47236(8) 0.68970(10)
  0.06322(5) 0.0239(5) Uani ?
  N2 0.48934(8) 0.82120(10)
  0.11135(5) 0.0225(5) Uani ?
  N3 0.04106(8) 1.18920(10)
  0.06493(5) 0.0233(5) Uani ?
  N4 0.03536(8) 1.32400(10)
  0.11143(5) 0.0223(5) Uani ?
  C1 0.29870(10)
  0.6400(2) 0.10845(6) 0.0292(6) Uani ?
  C2 0.38300(9) 0.5910(2) 0.06219(6) 0.0220(5) Uani ?
  C3 0.56793(9) 0.9249(2) 0.10432(6) 0.0222(5) Uani ?
  C4 0.63830(10)
  0.9159(2) 0.04630(7) 0.0305(6) Uani ?
  C5 0.58900(10)
  1.0662(2) 0.15804(6) 0.0229(5) Uani ?
  C6 0.70510(10)
  1.0507(2) 0.18759(7) 0.0375(7) Uani ?
  C7 0.57220(10)
  1.2473(2) 0.12536(6) 0.0313(6) Uani ?
  C8 0.51490(10)
  1.0472(2) 0.21524(6) 0.0330(7) Uani ?
  C9 0.22530(10)
  1.1401(2) 0.11051(7) 0.0304(6) Uani ?
  C10 0.13054(9) 1.0905(2) 0.06412(6) 0.0220(5) Uani ?
  C11 -0.04641(9) 1.4248(2) 0.10477(6) 0.0216(5) Uani ?
  C12 -0.13240(10)
  1.4085(2) 0.04829(7) 0.0328(6) Uani ?
  C13 -0.05429(9) 1.5713(2) 0.15634(6) 0.0226(5) Uani ?
  C14 -0.15880(10)
  1.5507(2) 0.19134(7) 0.0384(7) Uani ?
  C15 -0.05420(10)
  1.7486(2) 0.11970(6) 0.0298(6) Uani ?
  C16 0.03960(10)
  1.5668(2) 0.20969(6) 0.0301(6) Uani ?
  H1B 0.2500(10)
  0.546(2) 0.1140(8) 0.055(5) Uiso ?
  H1A 0.2550(10)
  0.736(2) 0.0878(8) 0.068(5) Uiso ?
  H01 0.5220(10)
  0.656(2) 0.0362(6) 0.031(4) Uiso ?
  H1C 0.3290(10)
  0.682(2) 0.1512(7) 0.050(4) Uiso ?
  H03 -0.0130(10)
  1.155(2) 0.0359(7) 0.037(4) Uiso ?
  H4B 0.6870(10)
  1.006(2) 0.0452(7) 0.047(4) Uiso ?
  H4A 0.6820(10)
  0.807(2) 0.0488(7) 0.044(4) Uiso ?
  H4C 0.5960(10)
  0.916(2) 0.0031(8) 0.052(5) Uiso ?
  H6A 0.7190(10)
  1.146(2) 0.2236(7) 0.037(4) Uiso ?
  H6C 0.7170(10)
  0.931(2) 0.2106(7) 0.049(5) Uiso ?
  H6B 0.7580(10)
  1.068(2) 0.1521(8) 0.053(5) Uiso ?
  H7B 0.5890(10)
  1.344(2) 0.1599(7) 0.039(4) Uiso ?
  H7C 0.4970(10)
  1.260(2) 0.1070(7) 0.050(4) Uiso ?
  H7A 0.6180(10)
  1.265(2) 0.0879(7) 0.047(4) Uiso ?
  H8B 0.5320(10)
  1.140(2) 0.2509(7) 0.038(4) Uiso ?
  H8A 0.5260(10)
  0.930(2) 0.2387(7) 0.050(5) Uiso ?
  H8C 0.4380(10)
  1.061(2) 0.2003(8) 0.052(5) Uiso ?
  H9A 0.2760(10)
  1.045(2) 0.1119(8) 0.050(5) Uiso ?
  H9C 0.2050(10)
  1.179(2) 0.1525(8) 0.064(5) Uiso ?
  H9B 0.2610(10)
  1.240(3) 0.0887(9) 0.079(6) Uiso ?
  H12B -0.1880(10)
  1.497(2) 0.0520(7) 0.049(4) Uiso ?
  H12A -0.1720(10)
  1.300(2) 0.0514(7) 0.050(4) Uiso ?
  H12C -0.1010(10)
  1.413(2) 0.0031(8) 0.055(5) Uiso ?
  H14C -0.1610(10)
  1.651(2) 0.2258(7) 0.053(5) Uiso ?
  H14A -0.2220(10)
  1.555(2) 0.1589(7) 0.052(5) Uiso ?
  H14B -0.1620(10)
  1.437(2) 0.2166(7) 0.037(4) Uiso ?
  H15B 0.0160(10)
  1.763(2) 0.0968(7) 0.053(5) Uiso ?
  H15C -0.1130(10)
  1.758(2) 0.0866(7) 0.049(4) Uiso ?
  H15A -0.0610(10)
  1.846(2) 0.1523(6) 0.033(4) Uiso ?
  H16C 0.0440(10)
  1.453(2) 0.2334(8) 0.054(5) Uiso ?
  H16A 0.0300(10)
  1.656(2) 0.2433(7) 0.039(4) Uiso ?
  H16B 0.1080(10)
  1.601(2) 0.1893(8) 0.059(5) Uiso ?
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 0.0240(4) 0.0231(4) 0.0324(4) -0.0007(4) -0.0003(3) -0.0065(4)
  O2 0.0245(4) 0.0218(4) 0.0338(4) 0.0002(4) 0.0021(4) -0.0066(4)
  N1 0.0235(4) 0.0230(5) 0.0254(4) -0.0020(4) 0.0042(4) -0.0070(4)
  N2 0.0261(5) 0.0200(5) 0.0219(4) -0.0001(4) -0.0002(4) -0.0037(4)
  N3 0.0225(4) 0.0219(5) 0.0257(4) 0.0013(4) -0.0020(4) -0.0060(4)
  N4 0.0251(4) 0.0195(5) 0.0226(4) -0.0001(4) 0.0013(4) -0.0028(4)
  C1 0.0268(6) 0.0276(6) 0.0336(6) -0.0027(5) 0.0066(5) -0.0070(6)
  C2 0.0221(5) 0.0200(6) 0.0240(5) 0.0019(5) -0.0023(4) 0.0014(5)
  C3 0.0228(5) 0.0210(6) 0.0229(5) 0.0021(5) -0.0014(4) 0.0004(5)
  C4 0.0280(6) 0.0312(7) 0.0323(6) -0.0056(6) 0.0071(5) -0.0091(6)
  C5 0.0248(5) 0.0203(6) 0.0238(5) -0.0008(5) -0.0020(5) -0.0018(5)
  C6 0.0318(7) 0.0393(8) 0.0423(7) 0.0035(6) -0.0101(6) -0.0094(7)
  C7 0.0438(7) 0.0227(6) 0.0308(6) 0.0012(6) -0.0014(6) -0.0002(6)
  C8 0.0441(7) 0.0303(7) 0.0269(6) -0.0071(6) 0.0059(6) -0.0070(6)
  C9 0.0258(6) 0.0280(7) 0.0388(6) 0.0035(6) -0.0048(5) -0.0090(6)
  C10 0.0223(5) 0.0193(6) 0.0247(5) -0.0022(5) 0.0022(4) 0.0015(5)
  C11 0.0222(5) 0.0202(6) 0.0226(5) -0.0016(5) 0.0009(4) -0.0010(5)
  C12 0.0283(6) 0.0330(7) 0.0377(6) 0.0071(6) -0.0092(5) -0.0111(6)
  C13 0.0247(5) 0.0203(6) 0.0230(5) -0.0002(5) 0.0027(4) -0.0013(5)
  C14 0.0377(7) 0.0334(8) 0.0451(7) -0.0016(6) 0.0169(6) -0.0061(6)
  C15 0.0435(7) 0.0225(6) 0.0272(5) 0.0026(6) 0.0023(5) -0.0004(6)
  C16 0.0397(7) 0.0277(7) 0.0248(6) 0.0038(6) -0.0059(5) -0.0070(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C2 1.2350(10)
  ?
  O2 C10 1.2330(10)
  ?
  N1 N2 1.3910(10)
  ?
  N1 C2 1.350(2) ?
  N2 C3 1.280(2) ?
  N3 N4 1.3870(10)
  ?
  N3 C10 1.353(2) ?
  N4 C11 1.282(2) ?
  C1 C2 1.496(2) ?
  C3 C4 1.500(2) ?
  C3 C5 1.526(2) ?
  C5 C6 1.536(2) ?
  C5 C7 1.536(2) ?
  C5 C8 1.523(2) ?
  C9 C10 1.499(2) ?
  C11 C12 1.504(2) ?
  C11 C13 1.524(2) ?
  C13 C14 1.535(2) ?
  C13 C15 1.536(2) ?
  C13 C16 1.527(2) ?