#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009112.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_2009112
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1833
_journal_page_last  1835
_publ_section_title
;
N-(4-Chlorophenyl)-N-methylcyanamide
;
loop_
_publ_author_name
  'Cunningham, Ian D.'
  'Light, Mark E.'
  'Hursthouse, Michael B.'
_chemical_formula_sum  'C8 H7 Cl N2'
_chemical_formula_weight  166.61
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  17.3562(19)
_cell_length_b  6.0765(6)
_cell_length_c  15.8695(17)
_cell_angle_alpha  90
_cell_angle_beta  98.732(4)
_cell_angle_gamma  90
_cell_volume  1654.3(3)
_cell_formula_units_z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.338
_diffrn_ambient_temperature  293(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
  Cl1  .07654(5)  .16286(14)  .69662(6)  .1107(5) Uani d . 1 . . Cl
  N1  .38102(12)  .3308(3)  .58559(14)  .0689(6) Uani d . 1 . . N
  C4  .30763(14)  .2882(4)  .61030(15)  .0600(7) Uani d . 1 . . C
  C6  .17670(16)  .4004(4)  .62007(18)  .0772(8) Uani d . 1 . . C
  H6  .1369  .5039  .6096  .093 Uiso calc R 1 . . H
  C2  .22286(16)  .0550(4)  .67597(16)  .0737(8) Uani d . 1 . . C
  H2  .2142  -.0764  .7031  .088 Uiso calc R 1 . . H
  C3  .29451(16)  .0938(4)  .65079(16)  .0681(7) Uani d . 1 . . C
  H3  .3338  -.011  .6611  .082 Uiso calc R 1 . . H
  C5  .24740(15)  .4394(4)  .59444(16)  .0708(8) Uani d . 1 . . C
  H5  .2551  .5695  .566  .085 Uiso calc R 1 . . H
  C8  .39145(14)  .5155(5)  .54364(18)  .0742(8) Uani d . 1 . . C
  C1  .16500(16)  .2074(4)  .66137(18)  .0709(8) Uani d . 1 . . C
  N2  .40001(16)  .6743(4)  .50808(18)  .0990(9) Uani d . 1 . . N
  C7  .44752(16)  .1825(4)  .6064(2)  .0949(10) Uani d . 1 . . C
  H7A  .4912  .2391  .5826  .142 Uiso calc R 1 . . H
  H7B  .434  .0394  .5831  .142 Uiso calc R 1 . . H
  H7C  .461  .1717  .6672  .142 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
  Cl1  .0765(6)  .1352(8)  .1255(8)  -.0155(5)  .0316(5)  -.0067(5)
  N1  .0705(15)  .0599(13)  .0783(16)  .0015(10)  .0182(12)  .0059(11)
  C4  .0652(17)  .0572(15)  .0572(16)  .0008(12)  .0087(13)  -.0051(12)
  C6  .0666(19)  .085(2)  .079(2)  .0145(14)  .0065(15)  .0025(15)
  C2  .082(2)  .0658(17)  .0740(19)  -.0090(15)  .0151(15)  .0022(13)
  C3  .0728(18)  .0572(15)  .0744(19)  .0037(12)  .0117(14)  .0040(13)
  C5  .0788(19)  .0642(16)  .0694(19)  .0067(14)  .0111(15)  .0089(13)
  C8  .0758(19)  .0709(19)  .077(2)  -.0061(14)  .0161(15)  -.0058(17)
  C1  .0622(17)  .0797(19)  .0706(18)  -.0046(14)  .0099(14)  -.0037(14)
  N2  .105(2)  .0809(18)  .115(2)  -.0102(14)  .0271(17)  .0207(16)
  C7  .071(2)  .0816(19)  .136(3)  .0070(15)  .0268(19)  .0075(18)
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
  Cl1 C1 . 1.733(3) no
  N1 C8 . 1.331(4) yes
  N1 C4 . 1.412(3) yes
  N1 C7 . 1.462(3) no
  C4 C3 . 1.380(3) no
  C4 C5 . 1.386(3) no
  C6 C5 . 1.371(4) no
  C6 C1 . 1.374(4) no
  C2 C1 . 1.360(4) no
  C2 C3 . 1.383(4) no
  C8 N2 . 1.139(3) yes