#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010350.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_2010350
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  125
_journal_page_last  127
_publ_section_title
;
Cyclohexanecarbohydroxamic Acid
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 2/c'
loop_
_publ_author_name
  'Larsen*, Ingrid Kj\/oller'
  'Trickey, Peter'
_chemical_formula_sum  'C7 H13 N O2'
_chemical_formula_weight  143.18
_chemical_melting_point  '388-391K (decomp.)'
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
_cell_length_a  13.044(3)
_cell_length_b  6.847(2)
_cell_length_c  9.465(4)
_cell_angle_alpha  90.00
_cell_angle_beta  98.46(3)
_cell_angle_gamma  90.00
_cell_volume  836.1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.137
_diffrn_ambient_temperature  294(2)
_refine_ls_R_factor_obs  0.0546
_refine_ls_wR_factor_obs  0.1446
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
  C1 0.78083(12) 0.6408(3) 0.1113(2) 0.0470(4) Uani d . 1 . C
  H1 0.78253(12) 0.6639(3) 0.0095(2) 0.046 Uiso calc R 1 . H
  C2 0.80963(15) 0.8289(3) 0.1911(2) 0.0614(5) Uani d . 1 . C
  H2 0.87769(15) 0.8706(3) 0.1734(2) 0.062 Uiso calc R 1 . H
  H2' 0.81311(15) 0.8062(3) 0.2928(2) 0.062 Uiso calc R 1 . H
  C3 0.7316(2) 0.9896(3) 0.1454(3) 0.0777(6) Uani d . 1 . C
  H3 0.7496(2) 1.1045(3) 0.2037(3) 0.077 Uiso calc R 1 . H
  H3' 0.7347(2) 1.0242(3) 0.0468(3) 0.077 Uiso calc R 1 . H
  C4 0.6232(2) 0.9270(3) 0.1601(3) 0.0828(7) Uani d . 1 . C
  H4 0.6178(2) 0.9104(3) 0.2605(3) 0.082 Uiso calc R 1 . H
  H4' 0.5750(2) 1.0287(3) 0.1224(3) 0.082 Uiso calc R 1 . H
  C5 0.5938(2) 0.7399(4) 0.0827(4) 0.0904(8) Uani d . 1 . C
  H5 0.5904(2) 0.7610(4) -0.0193(4) 0.090 Uiso calc R 1 . H
  H5' 0.5256(2) 0.6999(4) 0.1008(4) 0.090 Uiso calc R 1 . H
  C6 0.67115(14) 0.5788(3) 0.1296(3) 0.0697(6) Uani d . 1 . C
  H6 0.65227(14) 0.4624(3) 0.0733(3) 0.069 Uiso calc R 1 . H
  H6' 0.66903(14) 0.5473(3) 0.2291(3) 0.069 Uiso calc R 1 . H
  C7 0.85508(11) 0.4782(2) 0.15986(14) 0.0408(3) Uani d . 1 . C
  O7 0.87533(8) 0.4285(2) 0.28766(10) 0.0486(3) Uani d . 1 . O
  N8 0.89618(10) 0.3890(2) 0.05777(13) 0.0458(3) Uani d . 1 . N
  H8 0.88367(10) 0.4333(2) -0.02808(13) 0.047 Uiso calc R 1 . H
  O9 0.95877(9) 0.2264(2) 0.08540(13) 0.0545(3) Uani d . 1 . O
  H9 1.0149(5) 0.2593(4) 0.1298(18) 0.054 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 0.0510(8) 0.0562(9) 0.0332(6) 0.0032(7) 0.0042(5) 0.0058(6)
  C2 0.0569(10) 0.0462(9) 0.0778(13) -0.0063(8) -0.0014(9) 0.0074(9)
  C3 0.0806(14) 0.0490(11) 0.100(2) 0.0047(10) 0.0035(12) 0.0123(11)
  C4 0.0682(13) 0.0671(14) 0.111(2) 0.0207(11) 0.0064(12) 0.0037(13)
  C5 0.0511(11) 0.085(2) 0.127(2) 0.0079(11) -0.0136(12) -0.006(2)
  C6 0.0471(9) 0.0567(11) 0.101(2) -0.0044(8) -0.0045(9) -0.0060(11)
  C7 0.0441(7) 0.0474(8) 0.0309(6) -0.0051(6) 0.0052(5) 0.0005(6)
  O7 0.0583(7) 0.0587(7) 0.0291(5) 0.0074(5) 0.0068(4) 0.0031(4)
  N8 0.0548(7) 0.0513(7) 0.0315(5) -0.0012(6) 0.0074(5) -0.0013(5)
  O9 0.0592(7) 0.0498(7) 0.0539(7) 0.0005(5) 0.0065(5) -0.0118(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 C2 . 1.512(3) yes
  C1 C6 . 1.526(2) yes
  C1 C7 . 1.502(2) yes
  C1 H1 . 0.98 ?
  C2 C3 . 1.517(3) yes
  C2 H2 . 0.97 ?
  C2 H2' . 0.97 ?
  C3 C4 . 1.504(3) yes
  C3 H3 . 0.97 ?
  C3 H3' . 0.97 ?
  C4 C5 . 1.497(3) yes
  C4 H4 . 0.97 ?
  C4 H4' . 0.97 ?
  C5 C6 . 1.517(3) yes
  C5 H5 . 0.97 ?
  C5 H5' . 0.97 ?
  C6 H6 . 0.97 ?
  C6 H6' . 0.97 ?
  C7 O7 . 1.247(2) yes
  C7 N8 . 1.322(2) yes
  N8 O9 . 1.383(2) yes
  N8 H8 . 0.86 ?
  O9 H9 . 0.82 ?
_cod_database_code 2010350