#------------------------------------------------------------------------------
#$Date: 2012-01-03 20:13:17 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31976 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/86/2008662.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_2008662
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1149
_journal_page_last  1152
_publ_section_title
;
Diisopropylammonium diphenylmethylnitronate at 200 K
;
loop_
_publ_author_name
  'Sievert, Mark'
  'Nagel, Norbert'
  'Bock, Hans'
  'Dienelt, Rüdiger'
_chemical_formula_moiety  'C6 H16 N +, C13 H10 NO2 -'
_chemical_formula_sum  'C19 H26 N2 O2'
_chemical_formula_weight  314.42
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.1980(10)
_cell_length_b  10.5590(10)
_cell_length_c  10.5930(10)
_cell_angle_alpha  68.940(10)
_cell_angle_beta  79.010(10)
_cell_angle_gamma  67.410(10)
_cell_volume  884.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.180
_diffrn_ambient_temperature  200(2)
_refine_ls_R_factor_obs  0.0448
_refine_ls_wR_factor_obs  0.0965
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
  N1 0.3339(2) 0.4044(2) 0.39293(15) 0.0363(4) Uani d . 1 . N
  O1 0.2527(2) 0.4338(2) 0.50007(14) 0.0501(4) Uani d . 1 . O
  O2 0.2677(2) 0.47864(14) 0.27738(13) 0.0447(4) Uani d . 1 . O
  C1 0.4751(2) 0.3027(2) 0.4046(2) 0.0306(4) Uani d . 1 . C
  C11 0.5758(2) 0.2602(2) 0.2909(2) 0.0313(4) Uani d . 1 . C
  C12 0.7176(2) 0.1423(2) 0.3215(2) 0.0358(4) Uani d . 1 . C
  H12 0.7443(2) 0.0950(2) 0.4133(2) 0.045(2) Uiso calc R 1 . H
  C13 0.8187(2) 0.0937(2) 0.2211(2) 0.0436(5) Uani d . 1 . C
  H13 0.9131(2) 0.0131(2) 0.2447(2) 0.045(2) Uiso calc R 1 . H
  C14 0.7835(3) 0.1613(2) 0.0869(2) 0.0493(5) Uani d . 1 . C
  H14 0.8531(3) 0.1278(2) 0.0179(2) 0.045(2) Uiso calc R 1 . H
  C15 0.6462(3) 0.2779(2) 0.0542(2) 0.0499(6) Uani d . 1 . C
  H15 0.6220(3) 0.3255(2) -0.0382(2) 0.045(2) Uiso calc R 1 . H
  C16 0.5431(2) 0.3268(2) 0.1539(2) 0.0416(5) Uani d . 1 . C
  H16 0.4486(2) 0.4068(2) 0.1290(2) 0.045(2) Uiso calc R 1 . H
  C21 0.5292(2) 0.2294(2) 0.5454(2) 0.0314(4) Uani d . 1 . C
  C22 0.6182(2) 0.2798(2) 0.5951(2) 0.0384(5) Uani d . 1 . C
  H22 0.6444(2) 0.3623(2) 0.5393(2) 0.051(3) Uiso calc R 1 . H
  C23 0.6690(2) 0.2102(2) 0.7258(2) 0.0455(5) Uani d . 1 . C
  H23 0.7304(2) 0.2448(2) 0.7589(2) 0.051(3) Uiso calc R 1 . H
  C24 0.6308(3) 0.0912(2) 0.8077(2) 0.0497(6) Uani d . 1 . C
  H24 0.6648(3) 0.0444(2) 0.8974(2) 0.051(3) Uiso calc R 1 . H
  C25 0.5426(3) 0.0396(2) 0.7591(2) 0.0477(5) Uani d . 1 . C
  H25 0.5165(3) -0.0427(2) 0.8153(2) 0.051(3) Uiso calc R 1 . H
  C26 0.4928(2) 0.1082(2) 0.6286(2) 0.0396(5) Uani d . 1 . C
  H26 0.4330(2) 0.0721(2) 0.5954(2) 0.051(3) Uiso calc R 1 . H
  N2 0.0319(2) 0.5206(2) 0.69177(15) 0.0339(4) Uani d . 1 . N
  H2A 0.095(2)  0.492(2)  0.623(2)  0.042(5) Uiso d . 1 . H
  H2B -0.075(3)  0.519(2)  0.693(2)  0.057(6) Uiso d . 1 . H
  C2 0.0952(2) 0.4114(2) 0.8232(2) 0.0401(5) Uani d . 1 . C
  H2 0.0197(2) 0.4373(2) 0.8990(2) 0.040(5) Uiso calc R 1 . H
  C3 0.2545(3) 0.4102(3) 0.8434(2) 0.0579(6) Uani d . 1 . C
  H3A 0.2445(3) 0.5062(3) 0.8428(2) 0.077(4) Uiso calc R 1 . H
  H3B 0.3300(3) 0.3848(3) 0.7700(2) 0.077(4) Uiso calc R 1 . H
  H3C 0.2919(3) 0.3388(3) 0.9306(2) 0.077(4) Uiso calc R 1 . H
  C4 0.1021(3) 0.2662(2) 0.8232(2) 0.0535(6) Uani d . 1 . C
  H4A -0.0031(3) 0.2719(2) 0.8099(2) 0.068(4) Uiso calc R 1 . H
  H4B 0.1378(3) 0.1932(2) 0.9101(2) 0.068(4) Uiso calc R 1 . H
  H4C 0.1760(3) 0.2392(2) 0.7496(2) 0.068(4) Uiso calc R 1 . H
  C5 0.0198(2) 0.6736(2) 0.6661(2) 0.0410(5) Uani d . 1 . C
  H5 0.1271(2) 0.6746(2) 0.6698(2) 0.039(5) Uiso calc R 1 . H
  C6 -0.0364(3) 0.7622(2) 0.5255(2) 0.0573(6) Uani d . 1 . C
  H6A 0.0372(3) 0.7203(2) 0.4591(2) 0.074(4) Uiso calc R 1 . H
  H6B -0.0412(3) 0.8617(2) 0.5057(2) 0.074(4) Uiso calc R 1 . H
  H6C -0.1415(3) 0.7619(2) 0.5204(2) 0.074(4) Uiso calc R 1 . H
  C7 -0.0890(3) 0.7326(3) 0.7743(3) 0.0649(7) Uani d . 1 . C
  H7A -0.0482(3) 0.6721(3) 0.8636(3) 0.088(5) Uiso calc R 1 . H
  H7B -0.1948(3) 0.7321(3) 0.7720(3) 0.088(5) Uiso calc R 1 . H
  H7C -0.0944(3) 0.8319(3) 0.7572(3) 0.088(5) Uiso calc R 1 . H
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
  N1 O1 . 1.302(2) yes
  N1 O2 . 1.308(2) yes
  N1 C1 . 1.322(2) yes
  C1 C11 . 1.468(2) yes
  C1 C21 . 1.493(2) yes
  C11 C16 . 1.401(2) ?
  C11 C12 . 1.407(2) ?
  C12 C13 . 1.381(2) ?
  C13 C14 . 1.380(3) ?
  C14 C15 . 1.377(3) ?
  C15 C16 . 1.384(3) ?
  C21 C22 . 1.389(3) ?
  C21 C26 . 1.390(3) ?
  C22 C23 . 1.389(3) ?
  C23 C24 . 1.376(3) ?
  C24 C25 . 1.385(3) ?
  C25 C26 . 1.383(3) ?
  N2 C2 . 1.499(2) yes
  N2 C5 . 1.502(2) yes
  C2 C4 . 1.511(3) ?
  C2 C3 . 1.515(3) ?
  C5 C6 . 1.511(3) ?
  C5 C7 . 1.516(3) ?
_cod_database_code 2008662
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
