#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012602.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_2012602
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o181
_journal_page_last  o182
_publ_section_title
;
The \b-polymorph of phenazine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Jankowski, Wojciech'
  'Gdaniec, Maria'
_chemical_formula_moiety  'C12 H8 N2'
_chemical_formula_sum  'C12 H8 N2'
_chemical_formula_weight  180.20
_chemical_melting_point  431K
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.6418(12)
_cell_length_b  11.5449(11)
_cell_length_c  6.8981(7)
_cell_angle_alpha  90
_cell_angle_beta  99.476(10)
_cell_angle_gamma  90
_cell_volume  914.48(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.309
_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
  C1  .01654(15)  .15551(14)  .3448(2)  .0414(5) Uani d . 1 . . C
  C2  .06582(15)  .14216(14)  .5480(2)  .0420(5) Uani d . 1 . . C
  C3  .01104(17)  .19765(17)  .6929(3)  .0525(5) Uani d . 1 . . C
  H3  .0463(17)  .1870(16)  .830(3)  .062(5) Uiso d . 1 . . H
  C4  -.08431(18)  .26431(18)  .6378(3)  .0593(6) Uani d . 1 . . C
  H4  -.1228(18)  .3008(18)  .742(3)  .071(6) Uiso d . 1 . . H
  C5  -.13282(18)  .27771(18)  .4371(3)  .0585(6) Uani d . 1 . . C
  H5  -.2011(18)  .3274(17)  .398(3)  .060(6) Uiso d . 1 . . H
  C6  -.08454(17)  .22539(16)  .2958(3)  .0520(5) Uani d . 1 . . C
  H6  -.1175(17)  .2343(16)  .159(3)  .058(5) Uiso d . 1 . . H
  C7  .16029(15)  .04107(14)  .2577(3)  .0426(5) Uani d . 1 . . C
  C8  .21420(19)  -.01561(16)  .1137(3)  .0539(5) Uani d . 1 . . C
  H8  .1770(18)  -.0068(18)  -.028(3)  .077(7) Uiso d . 1 . . H
  C9  .31299(19)  -.07804(18)  .1679(3)  .0629(6) Uani d . 1 . . C
  H9  .3507(18)  -.1154(17)  .065(3)  .065(6) Uiso d . 1 . . H
  C10  .3638(2)  -.08772(19)  .3689(3)  .0649(6) Uani d . 1 . . C
  H10  .4332(19)  -.1324(17)  .401(3)  .069(6) Uiso d . 1 . . H
  C11  .31476(18)  -.03677(18)  .5098(3)  .0579(6) Uani d . 1 . . C
  H11  .3486(18)  -.0399(17)  .649(3)  .071(6) Uiso d . 1 . . H
  C12  .21100(15)  .02927(14)  .4609(3)  .0436(5) Uani d . 1 . . C
  N13  .06430(13)  .10528(12)  .2019(2)  .0467(5) Uani d . 1 . . N
  N14  .16283(13)  .07926(12)  .6036(2)  .0470(5) Uani d . 1 . . N
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
  C1  .0444(11)  .0378(9)  .0400(10)  -.0048(7)  .0011(8)  .0015(7)
  C2  .0465(10)  .0379(9)  .0396(10)  -.0034(8)  .0011(8)  .0022(7)
  C3  .0609(12)  .0550(12)  .0408(11)  .0038(10)  .0057(9)  -.0013(9)
  C4  .0635(14)  .0583(12)  .0577(13)  .0122(10)  .0139(11)  -.0005(10)
  C5  .0543(13)  .0551(12)  .0639(13)  .0122(10)  .0030(10)  .0056(10)
  C6  .0533(12)  .0510(11)  .0479(12)  .0022(9)  -.0032(9)  .0064(9)
  C7  .0485(10)  .0378(9)  .0406(10)  -.0071(8)  .0052(8)  .0019(7)
  C8  .0671(13)  .0503(11)  .0452(12)  -.0006(10)  .0120(10)  -.0018(9)
  C9  .0723(15)  .0594(12)  .0616(14)  .0065(11)  .0242(12)  -.0050(10)
  C10  .0578(14)  .0677(14)  .0693(15)  .0170(11)  .0109(12)  .0007(11)
  C11  .0552(12)  .0658(13)  .0497(12)  .0100(10)  -.0005(10)  .0027(10)
  C12  .0471(10)  .0424(9)  .0407(10)  -.0017(8)  .0051(8)  -.0001(8)
  N13  .0520(10)  .0448(9)  .0407(9)  -.0020(7)  -.0003(7)  .0018(7)
  N14  .0492(9)  .0493(9)  .0399(9)  .0012(7)  -.0003(7)  .0005(7)
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
  C1 N13 . 1.341(2) y
  C1 C6 . 1.421(2) y
  C1 C2 . 1.433(2) y
  C2 N14 . 1.344(2) y
  C2 C3 . 1.423(2) y
  C3 C4 . 1.353(3) y
  C3 H3 .  .98(2) ?
  C4 C5 . 1.415(3) y
  C4 H4 . 1.00(2) ?
  C5 C6 . 1.346(3) y
  C5 H5 .  .98(2) ?
  C6 H6 .  .97(2) ?
  C7 N13 . 1.343(2) y
  C7 C8 . 1.419(3) y
  C7 C12 . 1.435(2) y
  C8 C9 . 1.357(3) y
  C8 H8 . 1.01(2) ?
  C9 C10 . 1.419(3) y
  C9 H9 .  .99(2) ?
  C10 C11 . 1.341(3) y
  C10 H10 .  .95(2) ?
  C11 C12 . 1.421(3) y
  C11 H11 .  .97(2) ?
  C12 N14 . 1.341(2) y
_cod_database_code 2012602