#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012286.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_2012286
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1354
_journal_page_last  1355
_publ_section_title
;
Benzdiamidine
;
loop_
_publ_author_name
  "Joki\'c, Milan"
  "Baji\'c, Miroslav"
  "\<Zini\'c, Mladen"
  "Peri\'c, Berislav"
  "Koji\'c-Prodi\'c, Biserka"
_chemical_name_common  benzdiamidine
_chemical_formula_moiety  'C8 H10 N4'
_chemical_formula_sum  'C8 H10 N4'
_chemical_formula_structural  'C8 H10 N4'
_chemical_formula_weight  162.20
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  5.0570(4)
_cell_length_b  7.9646(5)
_cell_length_c  9.7226(9)
_cell_angle_alpha  90
_cell_angle_beta  100.702(7)
_cell_angle_gamma  90
_cell_volume  384.79(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.400
_diffrn_ambient_temperature  293
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_occupancy
_atom_site_type_symbol
  N1  -.0583(3)  .5380(2)  .18428(10)  .0439(5) Uani 1.000 N
  N2  .3073(3)  .4165(2)  .12014(10)  .0448(5) Uani 1.000 N
  C1  .1848(3)  .48545(18)  .21851(10)  .0318(4) Uani 1.000 C
  C2  .3474(3)  .49207(16)  .36385(10)  .0291(4) Uani 1.000 C
  C3  .2896(3)  .61100(19)  .45906(10)  .0340(4) Uani 1.000 C
  C4  .5593(3)  .38158(18)  .40677(10)  .0340(4) Uani 1.000 C
  H1  -.118(5)  .581(3)  .260(2)  .063(6) Uiso 1.000 H
  H3  .146(4)  .693(3)  .4318(18)  .044(5) Uiso 1.000 H
  H4  .602(4)  .296(3)  .3451(19)  .043(5) Uiso 1.000 H
  H21  .484(5)  .411(3)  .134(2)  .063(6) Uiso 1.000 H
  H22  .228(4)  .429(3)  .026(2)  .050(5) Uiso 1.000 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  .0284(7)  .0729(10)  .0287(6)  .0041(6)  .0006(5)  -.0033(6)
  N2  .0364(8)  .0685(10)  .0273(7)  .0101(7)  .0000(5)  -.0066(6)
  C1  .0286(7)  .0384(8)  .0275(7)  -.0036(5)  .0032(5)  .0014(5)
  C2  .0260(7)  .0351(7)  .0259(7)  -.0030(5)  .0037(5)  .0020(5)
  C3  .0315(7)  .0381(8)  .0314(7)  .0074(6)  .0030(5)  .0015(6)
  C4  .0355(8)  .0363(8)  .0295(7)  .0051(6)  .0043(5)  -.0026(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C1 . . 1.283(2) yes
  N2 C1 . . 1.3491(18) yes
  N1 H1 . .  .91(2) no
  N2 H22 . .  .934(19) no
  N2 H21 . .  .88(3) no
  C1 C2 . . 1.4981(15) yes
  C2 C3 . . 1.3929(18) no
  C2 C4 . . 1.390(2) no
  C3 C4 . 3_666 1.3852(15) no
  C3 H3 . .  .98(2) no
  C4 H4 . .  .96(2) no