#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008871.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_2008871
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1583
_journal_page_last  1585
_publ_section_title
;
N,N'-Diphenylbenzamidinium nitrate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  C2/c
loop_
_publ_author_name
  'Barker, James'
  'Errington, William'
  'Wallbridge, Malcolm G. H.'
_chemical_name_common  'N^1^,N^2^ - Di(phenyl)benzamidine nitrate'
_chemical_formula_sum  'C19 H17 N3 O3'
_chemical_formula_weight  335.36
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  15.8043(16)
_cell_length_b  12.8885(12)
_cell_length_c  11.4501(11)
_cell_angle_alpha  90.00
_cell_angle_beta  132.195(2)
_cell_angle_gamma  90.00
_cell_volume  1727.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.289
_diffrn_ambient_temperature  180(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.0000 0.20274(15) 0.2500 0.0305(5) Uani d S 1 . . N
  N2 0.07365(11) 0.46479(11) 0.38199(15) 0.0302(4) Uani d . 1 . . N
  H2 0.0751 0.3978 0.3686 0.036 Uiso calc R 1 . . H
  O1 0.08536(12) 0.25108(10) 0.36465(16) 0.0592(5) Uani d . 1 . . O
  O2 0.0000 0.10757(13) 0.2500 0.0449(5) Uani d S 1 . . O
  C1 0.0000 0.8470(2) 0.2500 0.0520(8) Uani d S 1 . . C
  H1 0.0000 0.9207 0.2500 0.062 Uiso calc SR 1 . . H
  C2 -0.09506(17) 0.79405(16) 0.2002(2) 0.0473(6) Uani d . 1 . . C
  H2A -0.1600 0.8313 0.1667 0.057 Uiso calc R 1 . . H
  C3 -0.09627(15) 0.68670(14) 0.1988(2) 0.0352(5) Uani d . 1 . . C
  H3 -0.1620 0.6498 0.1634 0.042 Uiso calc R 1 . . H
  C4 0.0000 0.63366(18) 0.2500 0.0277(6) Uani d S 1 . . C
  C5 0.0000 0.51877(18) 0.2500 0.0270(6) Uani d S 1 . . C
  C6 0.15119(15) 0.49850(13) 0.54295(19) 0.0297(5) Uani d . 1 . . C
  C7 0.12993(16) 0.58192(15) 0.5968(2) 0.0360(5) Uani d . 1 . . C
  H7 0.0624 0.6221 0.5259 0.043 Uiso calc R 1 . . H
  C8 0.20939(18) 0.60548(17) 0.7567(2) 0.0466(6) Uani d . 1 . . C
  H8 0.1966 0.6634 0.7944 0.056 Uiso calc R 1 . . H
  C9 0.30656(18) 0.54636(17) 0.8617(2) 0.0484(6) Uani d . 1 . . C
  H9 0.3598 0.5630 0.9708 0.058 Uiso calc R 1 . . H
  C10 0.32563(17) 0.46310(17) 0.8068(2) 0.0466(6) Uani d . 1 . . C
  H10 0.3920 0.4218 0.8787 0.056 Uiso calc R 1 . . H
  C11 0.24868(15) 0.43882(15) 0.6471(2) 0.0372(5) Uani d . 1 . . C
  H11 0.2628 0.3818 0.6097 0.045 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
  N1 0.0353(13) 0.0249(12) 0.0262(11) 0.000 0.0186(11) 0.000
  N2 0.0344(9) 0.0226(7) 0.0235(8) -0.0007(6) 0.0153(7) -0.0025(6)
  O1 0.0485(9) 0.0276(8) 0.0417(8) -0.0080(7) 0.0058(7) -0.0032(6)
  O2 0.0503(12) 0.0227(10) 0.0349(10) 0.000 0.0177(10) 0.000
  C1 0.067(2) 0.0256(15) 0.0464(18) 0.000 0.0313(17) 0.000
  C2 0.0498(13) 0.0371(12) 0.0465(13) 0.0144(10) 0.0289(11) 0.0011(10)
  C3 0.0320(10) 0.0366(11) 0.0352(10) 0.0013(8) 0.0219(9) -0.0018(8)
  C4 0.0289(14) 0.0271(13) 0.0236(12) 0.000 0.0162(11) 0.000
  C5 0.0291(14) 0.0254(12) 0.0263(13) 0.000 0.0186(12) 0.000
  C6 0.0321(10) 0.0315(10) 0.0214(9) -0.0086(8) 0.0164(9) -0.0053(7)
  C7 0.0403(11) 0.0375(10) 0.0329(10) -0.0040(8) 0.0257(9) -0.0050(8)
  C8 0.0618(14) 0.0507(13) 0.0412(12) -0.0182(11) 0.0403(12) -0.0187(10)
  C9 0.0469(13) 0.0654(15) 0.0263(10) -0.0184(11) 0.0218(10) -0.0129(10)
  C10 0.0386(12) 0.0600(14) 0.0255(10) -0.0049(10) 0.0152(10) -0.0014(10)
  C11 0.0349(11) 0.0423(11) 0.0264(10) -0.0003(9) 0.0174(9) -0.0011(8)
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 O2 . 1.227(3) y
  N1 O1 . 1.2460(15) y
  N1 O1 2 1.2460(15) ?
  N2 C5 . 1.3266(18) y
  N2 C6 . 1.433(2) y
  C1 C2 . 1.377(2) ?
  C1 C2 2 1.377(2) ?
  C2 C3 . 1.384(3) ?
  C3 C4 . 1.388(2) ?
  C4 C3 2 1.388(2) ?
  C4 C5 . 1.481(3) y
  C5 N2 2 1.3266(18) ?
  C6 C11 . 1.385(2) ?
  C6 C7 . 1.389(3) ?
  C7 C8 . 1.390(3) ?
  C8 C9 . 1.380(3) ?
  C9 C10 . 1.375(3) ?
  C10 C11 . 1.390(3) ?