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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013302.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_2013302
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o263
_journal_page_last  o267
_publ_section_title
;
Five (1H-pyrrol-2-yl)pyridines
;
loop_
_publ_author_name
  'Noland, Wayland E.'
  'Cole, Kevin P.'
  'Britton, Doyle'
_chemical_formula_moiety  'C9 H8 N2'
_chemical_formula_sum  'C9 H8 N2'
_chemical_formula_iupac  'C9 H8 N2'
_chemical_formula_weight  144.17
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+3/4'
  'y+1/2, -x+1/2, z+1/4'
  '-x+1/2, y+1/2, -z+3/4'
  'x+1/2, -y+1/2, -z+1/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  8.123(2)
_cell_length_b  8.123(2)
_cell_length_c  23.502(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1550.7(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.235
_diffrn_ambient_temperature  173(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 0.4647(2) 0.4615(2) 0.18006(6) 0.0336(4) Uani d . 1 . . N
  C2 0.3648(2) 0.3306(2) 0.17355(7) 0.0311(4) Uani d . 1 . . C
  C3 0.2546(3) 0.3197(3) 0.12807(8) 0.0401(5) Uani d . 1 . . C
  H3 0.1837 0.2273 0.1245 0.048 Uiso calc R 1 . . H
  C4 0.2502(3) 0.4441(3) 0.08864(8) 0.0468(5) Uani d . 1 . . C
  H4 0.1781 0.4370 0.0569 0.056 Uiso calc R 1 . . H
  C5 0.3505(3) 0.5793(3) 0.09517(8) 0.0436(5) Uani d . 1 . . C
  H5 0.3484 0.6671 0.0685 0.052 Uiso calc R 1 . . H
  C6 0.4545(3) 0.5837(3) 0.14170(8) 0.0387(5) Uani d . 1 . . C
  H6 0.5222 0.6779 0.1468 0.046 Uiso calc R 1 . . H
  C7 0.3808(2) 0.1975(2) 0.21452(7) 0.0322(4) Uani d . 1 . . C
  N8 0.4717(2) 0.2180(2) 0.26351(6) 0.0339(4) Uani d . 1 . . N
  H8 0.512(3) 0.316(3) 0.2768(8) 0.041(6) Uiso d . 1 . . H
  C9 0.4817(3) 0.0717(2) 0.29148(8) 0.0393(5) Uani d . 1 . . C
  H9 0.5377 0.0536 0.3264 0.047 Uiso calc R 1 . . H
  C10 0.3981(3) -0.0451(3) 0.26108(8) 0.0406(5) Uani d . 1 . . C
  H10 0.3856 -0.1579 0.2708 0.049 Uiso calc R 1 . . H
  C11 0.3340(3) 0.0339(3) 0.21249(8) 0.0397(5) Uani d . 1 . . C
  H11 0.2700 -0.0163 0.1835 0.048 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 0.0348(8) 0.0359(9) 0.0302(7) -0.0003(7) 0.0003(7) -0.0018(6)
  C2 0.0295(9) 0.0351(10) 0.0287(8) 0.0025(7) 0.0013(7) -0.0065(8)
  C3 0.0387(11) 0.0418(11) 0.0397(9) -0.0025(9) -0.0069(9) -0.0039(9)
  C4 0.0449(13) 0.0558(14) 0.0398(10) 0.0000(11) -0.0128(9) 0.0032(10)
  C5 0.0431(12) 0.0488(12) 0.0389(10) 0.0021(10) -0.0050(9) 0.0105(10)
  C6 0.0382(11) 0.0383(10) 0.0396(9) -0.0031(9) 0.0004(9) 0.0015(8)
  C7 0.0307(9) 0.0359(10) 0.0300(8) -0.0010(8) -0.0003(7) -0.0042(8)
  N8 0.0377(9) 0.0349(9) 0.0291(7) -0.0030(7) -0.0017(7) -0.0011(6)
  C9 0.0416(11) 0.0415(11) 0.0348(9) -0.0017(9) 0.0005(9) 0.0040(8)
  C10 0.0463(12) 0.0328(10) 0.0427(10) -0.0030(9) 0.0010(9) 0.0049(9)
  C11 0.0428(11) 0.0382(11) 0.0381(9) -0.0040(9) -0.0021(9) -0.0037(9)
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 C6 . 1.343(2) ?
  N1 C2 . 1.347(2) ?
  C2 C3 . 1.397(2) ?
  C2 C7 . 1.453(3) ?
  C3 C4 . 1.372(3) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.376(3) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.382(3) ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 N8 . 1.378(2) ?
  C7 C11 . 1.383(3) ?
  N8 C9 . 1.361(2) ?
  N8 H8 . 0.91(2) ?
  C9 C10 . 1.369(3) ?
  C9 H9 . 0.9500 ?
  C10 C11 . 1.410(3) ?
  C10 H10 . 0.9500 ?
  C11 H11 . 0.9500 ?